Pub Date : 2026-03-01Epub Date: 2026-01-28DOI: 10.1016/j.diamond.2026.113372
Gabriel García-Laiton , Alejandro B.D. Mora-González , Alexia K. Magadán-Cuatlayol , Fernando A. Zubieta López , Ernesto Chigo-Anota
Oxidative stress drives the search for advanced antioxidant nanomaterials. This study evaluates the smallest fullerene, C20, as an efficient scavenger of the superoxide radical (O2−). Density Functional Theory (DFT) calculations, including implicit solvation effects, reveal that the Jahn-Teller instability of C20 creates a highly reactive surface with localized electrophilic sites that facilitate radical neutralization. O2− adsorbs on the C20 surface through covalent chemisorption and charge-transfer physisorption, which are thermodynamically spontaneous in gas and aqueous phases. These interactions reduce the system's electrophilicity by approximately 99% of pristine C20 and result in electronically stabilized complexes. Topological analyses indicate shared-shell characteristics consistent with a chemical adsorption pathway. Time-dependent DFT predicts visible/NIR charge-transfer signatures for the physisorbed complexes, opening possibilities for non-invasive radical sensing. Although solvation decreases the adsorption energies, the process remains spontaneous in water, supporting the biological feasibility of C20 as a next-generation antioxidant and biosensing platform.
{"title":"Superoxide ion (O2−) adsorption on C20 fullerene: A DFT study for antioxidant material design","authors":"Gabriel García-Laiton , Alejandro B.D. Mora-González , Alexia K. Magadán-Cuatlayol , Fernando A. Zubieta López , Ernesto Chigo-Anota","doi":"10.1016/j.diamond.2026.113372","DOIUrl":"10.1016/j.diamond.2026.113372","url":null,"abstract":"<div><div>Oxidative stress drives the search for advanced antioxidant nanomaterials. This study evaluates the smallest fullerene, C<sub>20</sub>, as an efficient scavenger of the superoxide radical (O<sub>2</sub><sup>−</sup>). Density Functional Theory (DFT) calculations, including implicit solvation effects, reveal that the Jahn-Teller instability of C<sub>20</sub> creates a highly reactive surface with localized electrophilic sites that facilitate radical neutralization. O<sub>2</sub><sup>−</sup> adsorbs on the C<sub>20</sub> surface through covalent chemisorption and charge-transfer physisorption, which are thermodynamically spontaneous in gas and aqueous phases. These interactions reduce the system's electrophilicity by approximately 99% of pristine C<sub>20</sub> and result in electronically stabilized complexes. Topological analyses indicate shared-shell characteristics consistent with a chemical adsorption pathway. Time-dependent DFT predicts visible/NIR charge-transfer signatures for the physisorbed complexes, opening possibilities for non-invasive radical sensing. Although solvation decreases the adsorption energies, the process remains spontaneous in water, supporting the biological feasibility of C<sub>20</sub> as a next-generation antioxidant and biosensing platform.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113372"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075801","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-01Epub Date: 2026-02-06DOI: 10.1016/j.diamond.2026.113414
Ahmed Habeeb Radhi , Reza Teimuri-Mofrad , Elmira Payami
Supercapacitors (SCs) are suitable for developing next-generation energy storage systems, due to their high energy density, fast charge and discharge, long discharge time, and low cost. This study presents simple, fast, and stable method to improve supercapacitor performance by incorporating ferrocene (Fc) as a redox modifier and SiO2 nanospheres in the electrode matrix. Carbon nanotubes (CNTs), serving as the electric double-layer capacitor (EDLC) electrode nanomaterials, were doped with Fc nanospheres via an ultrasonic solvent-substitution method. Subsequently, the SiO2 nanospheres were functionalized with the Fc moiety using chemical bath deposition. Finally, a ternary battery-type nanocomposite was prepared via physical mixing by combining the CNT-Fc nanohybrids, functionalized SiO2-Fc nanospheres, and polyaniline (PANI) nanotubes. Optimization of the SiO2-Fc mass fraction of exhibited that the composite containing 50 wt% SiO2-Fc (denoted as CNT-Fc/PANI/SiO2-Fc(50%)) yielded the highest specific capacity. The optimized ternary nanocomposite showed a considerable charge storage capacity of 530 mAh g−1 at 2.5 A g−1. Additionally, it exhibited remarkable cycling stability with 92.4% capacity retention after 5000 cycles. A symmetric supercapacitor device (SSD) was constructed using CNT-Fc/PANI/SiO2-Fc(50%) demonstrated good supercapacitor capabilities, including high energy and power densities of 91 Wh kg−1 and 5714 W kg−1, respectively. This study provides a promising strategy to enhance the electrochemical characteristics of redox-active battery-type electrode materials.
超级电容器具有能量密度高、充放电速度快、放电时间长、成本低等优点，是开发下一代储能系统的理想材料。本研究提出了一种简单、快速、稳定的方法，通过在电极基体中加入二茂铁（Fc）作为氧化还原改性剂和二氧化硅纳米球来提高超级电容器的性能。采用超声溶剂取代法对碳纳米管（CNTs）作为电双层电容器（EDLC）电极纳米材料进行了掺杂Fc纳米球的研究。随后，利用化学浴沉积法将SiO2纳米球与Fc部分功能化。最后，将碳纳米管- fc纳米杂化体、功能化SiO2-Fc纳米球和聚苯胺（PANI）纳米管通过物理混合制备了三元电池型纳米复合材料。对SiO2-Fc质量分数的优化表明，含有50 wt% SiO2-Fc（表示为CNT-Fc/PANI/SiO2-Fc(50%)）的复合材料产生最高的比容量。优化后的三元纳米复合材料在2.5 ag−1时具有530 mAh g−1的可观电荷存储容量。循环稳定性好，5000次循环后容量保持率达92.4%。采用CNT-Fc/PANI/SiO2-Fc（50%）构建的对称超级电容器器件（SSD）表现出良好的超级电容器性能，能量和功率密度分别为91 Wh kg - 1和5714 W kg - 1。该研究为提高氧化还原活性电池型电极材料的电化学特性提供了一种有前景的策略。
{"title":"Boosting energy storage performance in CNT-Fc/PANI/SiO2-Fc ternary nanocomposite by using ferrocene as a redox modifier","authors":"Ahmed Habeeb Radhi , Reza Teimuri-Mofrad , Elmira Payami","doi":"10.1016/j.diamond.2026.113414","DOIUrl":"10.1016/j.diamond.2026.113414","url":null,"abstract":"<div><div>Supercapacitors (SCs) are suitable for developing next-generation energy storage systems, due to their high energy density, fast charge and discharge, long discharge time, and low cost. This study presents simple, fast, and stable method to improve supercapacitor performance by incorporating ferrocene (Fc) as a redox modifier and SiO<sub>2</sub> nanospheres in the electrode matrix. Carbon nanotubes (CNTs), serving as the electric double-layer capacitor (EDLC) electrode nanomaterials, were doped with Fc nanospheres via an ultrasonic solvent-substitution method. Subsequently, the SiO<sub>2</sub> nanospheres were functionalized with the Fc moiety using chemical bath deposition. Finally, a ternary battery-type nanocomposite was prepared via physical mixing by combining the CNT-Fc nanohybrids, functionalized SiO<sub>2</sub>-Fc nanospheres, and polyaniline (PANI) nanotubes. Optimization of the SiO<sub>2</sub>-Fc mass fraction of exhibited that the composite containing 50 wt% SiO<sub>2</sub>-Fc (denoted as CNT-Fc/PANI/SiO<sub>2</sub>-Fc<sub>(50%)</sub>) yielded the highest specific capacity. The optimized ternary nanocomposite showed a considerable charge storage capacity of 530 mAh g<sup>−1</sup> at 2.5 A g<sup>−1</sup>. Additionally, it exhibited remarkable cycling stability with 92.4% capacity retention after 5000 cycles. A symmetric supercapacitor device (SSD) was constructed using CNT-Fc/PANI/SiO<sub>2</sub>-Fc<sub>(50%)</sub> demonstrated good supercapacitor capabilities, including high energy and power densities of 91 Wh kg<sup>−1</sup> and 5714 W kg<sup>−1</sup>, respectively. This study provides a promising strategy to enhance the electrochemical characteristics of redox-active battery-type electrode materials.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113414"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-01Epub Date: 2026-02-01DOI: 10.1016/j.diamond.2026.113385
Jie Yang , Hengrui Qiu , Qi Liu , Ping Bai , Yongqiang Zhang , Wenxiu He
Metal–organic framework (MOF)–derived ZnFe2O4-based anode materials have attracted increasing interest for lithium-ion batteries (LIBs) because of their high theoretical capacity and rich multi-electron redox chemistry. However, their practical application is still severely hindered by pronounced volume variation, structural pulverization, and unstable electrode–electrolyte interfaces during repeated lithiation/delithiation processes. These issues cannot be fully mitigated by compositional optimization or morphological control alone. Herein, a polyvinylpyrrolidone (PVP)-assisted Zeolitic Imidazolate Framework-8 (ZIF-8)-derived strategy is proposed to regulate precursor evolution and interfacial architecture, enabling the rational construction of nitrogen-doped carbon-modified ZnO/ZnFe2O4 heterostructured anodes. The introduction of PVP during the coordination self-assembly process effectively modulates the formation of a ZnFe-MOF-like precursor and its subsequent phase evolution during thermal treatment. As a result, uniformly distributed ZnO/ZnFe2O4 heterostructures are successfully embedded within a conductive N-doped carbon framework, which provides effective mechanical buffering and enhanced interfacial coupling. The synergistic integration of heterostructure engineering and N-doped carbon modification significantly promotes charge transfer kinetics, stabilizes the electrode–electrolyte interface, and alleviates structural degradation during cycling. Benefiting from these structural advantages, the optimized N-C/ZnFe2O4/ZnO-0.3 electrode delivers a high reversible capacity of 1487 mAh g−1 at 0.1 A g−1 and maintains a stable capacity of 569.2 mAh g−1 after 500 cycles at 1 A g−1. This work highlights the critical role of precursor regulation and interfacial engineering in MOF-derived conversion-type anodes and provides a feasible strategy for the rational design of high-performance LIB anode materials.
金属有机骨架（MOF）衍生的znfe2o4基负极材料因其较高的理论容量和丰富的多电子氧化还原化学性质而越来越受到锂离子电池（LIBs）的关注。然而，它们的实际应用仍然受到反复锂化/去锂化过程中明显的体积变化、结构粉化和不稳定的电极-电解质界面的严重阻碍。这些问题不能完全减轻成分优化或形态控制单独。本文提出了一种聚乙烯吡咯烷酮（PVP）辅助咪唑酸分子筛骨架-8 （ZIF-8）衍生策略来调节前驱体演化和界面结构，从而实现氮掺杂碳修饰ZnO/ZnFe2O4异质结构阳极的合理构建。在配位自组装过程中引入PVP有效地调节了znfe - mof样前驱体的形成及其在热处理过程中的后续相演化。结果表明，均匀分布的ZnO/ZnFe2O4异质结构成功嵌入到导电n掺杂碳框架中，提供了有效的机械缓冲和增强的界面耦合。异质结构工程和n掺杂碳改性的协同集成显著促进了电荷转移动力学，稳定了电极-电解质界面，减轻了循环过程中的结构降解。得益于这些结构优势，优化后的N-C/ZnFe2O4/ZnO-0.3电极在0.1 ag - 1下可提供1487 mAh g - 1的高可逆容量，并在1 ag - 1下循环500次后保持569.2 mAh g - 1的稳定容量。这项工作强调了前驱体调控和界面工程在mof衍生转化型阳极中的关键作用，并为高性能锂电池阳极材料的合理设计提供了可行的策略。
{"title":"Interface-regulated ZnO/ZnFe2O4 composites with enhanced pseudocapacitive lithium storage","authors":"Jie Yang , Hengrui Qiu , Qi Liu , Ping Bai , Yongqiang Zhang , Wenxiu He","doi":"10.1016/j.diamond.2026.113385","DOIUrl":"10.1016/j.diamond.2026.113385","url":null,"abstract":"<div><div>Metal–organic framework (MOF)–derived ZnFe<sub>2</sub>O<sub>4</sub>-based anode materials have attracted increasing interest for lithium-ion batteries (LIBs) because of their high theoretical capacity and rich multi-electron redox chemistry. However, their practical application is still severely hindered by pronounced volume variation, structural pulverization, and unstable electrode–electrolyte interfaces during repeated lithiation/delithiation processes. These issues cannot be fully mitigated by compositional optimization or morphological control alone. Herein, a polyvinylpyrrolidone (PVP)-assisted Zeolitic Imidazolate Framework-8 (ZIF-8)-derived strategy is proposed to regulate precursor evolution and interfacial architecture, enabling the rational construction of nitrogen-doped carbon-modified ZnO/ZnFe<sub>2</sub>O<sub>4</sub> heterostructured anodes. The introduction of PVP during the coordination self-assembly process effectively modulates the formation of a ZnFe-MOF-like precursor and its subsequent phase evolution during thermal treatment. As a result, uniformly distributed ZnO/ZnFe<sub>2</sub>O<sub>4</sub> heterostructures are successfully embedded within a conductive N-doped carbon framework, which provides effective mechanical buffering and enhanced interfacial coupling. The synergistic integration of heterostructure engineering and N-doped carbon modification significantly promotes charge transfer kinetics, stabilizes the electrode–electrolyte interface, and alleviates structural degradation during cycling. Benefiting from these structural advantages, the optimized N-C/ZnFe<sub>2</sub>O<sub>4</sub>/ZnO-0.3 electrode delivers a high reversible capacity of 1487 mAh g<sup>−1</sup> at 0.1 A g<sup>−1</sup> and maintains a stable capacity of 569.2 mAh g<sup>−1</sup> after 500 cycles at 1 A g<sup>−1</sup>. This work highlights the critical role of precursor regulation and interfacial engineering in MOF-derived conversion-type anodes and provides a feasible strategy for the rational design of high-performance LIB anode materials.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113385"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185367","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-01Epub Date: 2026-02-02DOI: 10.1016/j.diamond.2026.113392
J. Chrétien , N. Bernier , D. Das , L. Colonel , P. Gilles , H. Soares-Antunes , F. Milesi , N. Gauthier , M. Giacoia , S. Bongiorno , S. Tardif , D. Mariolle , F. Mazen , D. Landru , H. Henck , M. Pomorski , L. Le Van-Jodin
Hydrogen implantation combined with bonding enables the transfer of large scale, single crystal thin films. This process, known as Smart Cut™, is well-established for silicon in the fabrication of SOI stacks but remains challenging for diamond due to its rough and non-planar surface hindering bonding. To improve bonding energy, surface activation bonding was used which led to a successful transfer of diamond thin films onto silicon with nearly 90% surface yield. However, the post-fracture diamond film exhibited a pyramidal surface topology. This particular topology is characterized by Raman spectroscopy, Cathodoluminescence, Scanning Electron Microscopy, Transmission Electron Microscopy, Atomic Force Microscopy, and Laue microdiffraction, and results from the formation of dihydrogen pressurized microcracks. The deformation of the crack walls causes the formation of vertical graphite sheets on the film's surface and induce plastic deformation in the underlying silicon substrate without compromising the diamond film's crystallinity or the bonding. Additionally, we propose a post-fracture surface cleaning method to obtain an epi-ready diamond film and to enable the reuse of the donor substrate.
{"title":"Impact of hydrogen implantation on a transferred diamond layer","authors":"J. Chrétien , N. Bernier , D. Das , L. Colonel , P. Gilles , H. Soares-Antunes , F. Milesi , N. Gauthier , M. Giacoia , S. Bongiorno , S. Tardif , D. Mariolle , F. Mazen , D. Landru , H. Henck , M. Pomorski , L. Le Van-Jodin","doi":"10.1016/j.diamond.2026.113392","DOIUrl":"10.1016/j.diamond.2026.113392","url":null,"abstract":"<div><div>Hydrogen implantation combined with bonding enables the transfer of large scale, single crystal thin films. This process, known as Smart Cut™, is well-established for silicon in the fabrication of SOI stacks but remains challenging for diamond due to its rough and non-planar surface hindering bonding. To improve bonding energy, surface activation bonding was used which led to a successful transfer of diamond thin films onto silicon with nearly 90% surface yield. However, the post-fracture diamond film exhibited a pyramidal surface topology. This particular topology is characterized by Raman spectroscopy, Cathodoluminescence, Scanning Electron Microscopy, Transmission Electron Microscopy, Atomic Force Microscopy, and Laue microdiffraction, and results from the formation of dihydrogen pressurized microcracks. The deformation of the crack walls causes the formation of vertical graphite sheets on the film's surface and induce plastic deformation in the underlying silicon substrate without compromising the diamond film's crystallinity or the bonding. Additionally, we propose a post-fracture surface cleaning method to obtain an epi-ready diamond film and to enable the reuse of the donor substrate.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113392"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185372","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-01Epub Date: 2026-01-29DOI: 10.1016/j.diamond.2026.113379
Yuan Tang , Wenyuan Zhang , Xiao Wang , Shuai Chen , Lu Shi , Julong He , Meng Hu
Carbon materials with narrow electronic band gaps exhibit great potential for flexible electronics and photodetection owing to their excellent carrier transport properties, tunable electronic structures, and outstanding thermal stability. However, both experimentally and theoretically accessible carbons with narrow band gaps are largely restricted to low-dimensional forms. The theoretical prediction of three-dimensional (3D) carbon allotropes that combine distinctive topologies and outstanding electronic properties remains a challenge. In this work, we employed a state-of-the-art structure-prediction approach to construct and screen two novel 3D all-sp2 3D carbon allotropes, T-C16 and O-C24. Their structural, mechanical, electronic, and optical properties were systematically investigated using first-principles calculations, and the modulation of their electronic characteristics under uniaxial strain was further analyzed. T-C16 and O-C24 are narrow band gap semiconductors with gap values of 0.02 eV and 0.27 eV, respectively. Notably, their band gaps can be tuned continuously under uniaxial strain, eventually reaching a metallic state. In addition, their extremely low effective masses, high room-temperature electron mobilities comparable to that of black phosphorene, and strong ultraviolet absorption indicate these carbons hold substantial promise for applications in flexible electronics, strain-engineered devices, and advanced photodetection.
{"title":"Three-dimensional sp2-carbon allotropes with narrow electronic bandgaps and high carrier mobility","authors":"Yuan Tang , Wenyuan Zhang , Xiao Wang , Shuai Chen , Lu Shi , Julong He , Meng Hu","doi":"10.1016/j.diamond.2026.113379","DOIUrl":"10.1016/j.diamond.2026.113379","url":null,"abstract":"<div><div>Carbon materials with narrow electronic band gaps exhibit great potential for flexible electronics and photodetection owing to their excellent carrier transport properties, tunable electronic structures, and outstanding thermal stability. However, both experimentally and theoretically accessible carbons with narrow band gaps are largely restricted to low-dimensional forms. The theoretical prediction of three-dimensional (3D) carbon allotropes that combine distinctive topologies and outstanding electronic properties remains a challenge. In this work, we employed a state-of-the-art structure-prediction approach to construct and screen two novel 3D all-<em>sp</em><sup>2</sup> 3D carbon allotropes, T-C<sub>16</sub> and O-C<sub>24</sub>. Their structural, mechanical, electronic, and optical properties were systematically investigated using first-principles calculations, and the modulation of their electronic characteristics under uniaxial strain was further analyzed. T-C<sub>16</sub> and O-C<sub>24</sub> are narrow band gap semiconductors with gap values of 0.02 eV and 0.27 eV, respectively. Notably, their band gaps can be tuned continuously under uniaxial strain, eventually reaching a metallic state. In addition, their extremely low effective masses, high room-temperature electron mobilities comparable to that of black phosphorene, and strong ultraviolet absorption indicate these carbons hold substantial promise for applications in flexible electronics, strain-engineered devices, and advanced photodetection.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113379"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185437","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this study, we develop a phenomenological phase field model for the heterogeneous nucleation and growth of diamond nanocrystals on an inhomogeneous substrate surface. Heterogeneity of the substrate surface after the seeding stage is demonstrated in our experiment on plasma-enhanced chemical vapor deposition of diamond. It has been shown that the seeding process enables the formation of a thin nanocrystalline layer of intermediate carbon phase, having a higher value of interplanar distance (2.52 Å) than diamond and presiding diamond crystal nucleation. The model accounts for surface energy anisotropy and random orientation of diamond nanocrystals introduced in terms of the quaternion formalism of the rotation operator. The substrate heterogeneity is introduced using non-uniform boundary conditions for the quaternion field. We simulate the dynamics of formation and growth of randomly oriented diamond nanocrystals corresponding to the cubic system. It is demonstrated that nucleation for some orientations cannot occur, which can be explained by the higher value of the nucleation barrier. The change in crystal misorientation affects the crystal growth dynamics and influences the overall coverage, number density, average size, nucleation rate, incubation time, and size distribution function of nanocrystals. The film morphology obtained in the performed simulation agrees qualitatively with our experiment. The model and applied phenomenological parameters reproduce typical film growth rates, as well as size and number density obtained in other studies for the early stage of diamond film formation.
{"title":"Simulation of heterogeneous nucleation and growth of diamond nanocrystals on inhomogeneous substrate","authors":"P.E. L'vov , S.V. Bulyarskiy , A.A. Pavlov , Yu.V. Anufriev , V.V. Sen' , E.M. Eganova , E.A. Pershina","doi":"10.1016/j.diamond.2026.113374","DOIUrl":"10.1016/j.diamond.2026.113374","url":null,"abstract":"<div><div>In this study, we develop a phenomenological phase field model for the heterogeneous nucleation and growth of diamond nanocrystals on an inhomogeneous substrate surface. Heterogeneity of the substrate surface after the seeding stage is demonstrated in our experiment on plasma-enhanced chemical vapor deposition of diamond. It has been shown that the seeding process enables the formation of a thin nanocrystalline layer of intermediate carbon phase, having a higher value of interplanar distance (2.52 Å) than diamond and presiding diamond crystal nucleation. The model accounts for surface energy anisotropy and random orientation of diamond nanocrystals introduced in terms of the quaternion formalism of the rotation operator. The substrate heterogeneity is introduced using non-uniform boundary conditions for the quaternion field. We simulate the dynamics of formation and growth of randomly oriented diamond nanocrystals corresponding to the cubic system. It is demonstrated that nucleation for some orientations cannot occur, which can be explained by the higher value of the nucleation barrier. The change in crystal misorientation affects the crystal growth dynamics and influences the overall coverage, number density, average size, nucleation rate, incubation time, and size distribution function of nanocrystals. The film morphology obtained in the performed simulation agrees qualitatively with our experiment. The model and applied phenomenological parameters reproduce typical film growth rates, as well as size and number density obtained in other studies for the early stage of diamond film formation.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113374"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185441","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-01Epub Date: 2026-02-09DOI: 10.1016/j.diamond.2026.113412
Beyza Cabir , Pınar Talay Pınar
Copper and cobalt phthalocyanine (CuPc and CoPc) derivatives and their graphene oxide (GO) nanocomposites were synthesized via a non-covalent functionalization strategy exploiting strong π–π interactions between the macrocycles and GO nanosheets. Structural characterization by Fourier transform infrared spectroscopy (FT–IR), Ultraviolet–isible spectroscopy (UV–Vis), Raman spectroscopy (Raman), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS) confirmed the successful integration of phthalocyanines onto the GO surface. The hybrid electrodes exhibited superior electrochemical performance compared to pristine Pc-based electrodes, owing to enhanced charge transfer and increased electroactive surface area. In 1.0 M sulfuric acid (H₂SO₄) electrolyte, CuPc/GO and CoPc/GO delivered specific capacitances of 355 and 342 F/g at 1 A g−1, respectively, with capacitance retentions of 95.8% and 94.6% over 5000 cycles. Corresponding energy densities reached 49.3 and 47.5 Wh kg−1 at a power density of 800 W kg−1. These findings highlight the potential of Pc–GO nanocomposites as high-performance and durable electrode materials for next-generation supercapacitors.
利用大环与氧化石墨烯纳米片之间强π -π相互作用，通过非共价功能化策略合成了酞菁铜钴（CuPc和CoPc）衍生物及其氧化石墨烯纳米复合材料。傅里叶变换红外光谱（FT-IR）、紫外可见光谱（UV-Vis）、拉曼光谱（Raman）、x射线衍射（XRD）和x射线光电子能谱（XPS）的结构表征证实了酞菁在氧化石墨烯表面的成功集成。由于电荷转移增强和电活性表面积增加，与原始pc基电极相比，混合电极表现出优越的电化学性能。在1.0 M硫酸（H₂SO₄）电解液中，CuPc/GO和CoPc/GO在1 A g−1条件下的比电容分别为355和342 F/g，循环5000次后的电容保留率分别为95.8%和94.6%。当功率密度为800w kg - 1时，对应的能量密度分别为49.3和47.5 Wh kg - 1。这些发现突出了Pc-GO纳米复合材料作为下一代超级电容器高性能和耐用电极材料的潜力。
{"title":"CuPc–GO and CoPc–GO hybrid nanocomposites with enhanced electrochemical performance for supercapacitor applications","authors":"Beyza Cabir , Pınar Talay Pınar","doi":"10.1016/j.diamond.2026.113412","DOIUrl":"10.1016/j.diamond.2026.113412","url":null,"abstract":"<div><div>Copper and cobalt phthalocyanine (CuPc and CoPc) derivatives and their graphene oxide (GO) nanocomposites were synthesized via a non-covalent functionalization strategy exploiting strong π–π interactions between the macrocycles and GO nanosheets. Structural characterization by Fourier transform infrared spectroscopy (FT–IR), Ultraviolet–isible spectroscopy (UV–Vis), Raman spectroscopy (Raman), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS) confirmed the successful integration of phthalocyanines onto the GO surface. The hybrid electrodes exhibited superior electrochemical performance compared to pristine Pc-based electrodes, owing to enhanced charge transfer and increased electroactive surface area. In 1.0 M sulfuric acid (H₂SO₄) electrolyte, CuPc/GO and CoPc/GO delivered specific capacitances of 355 and 342 F/g at 1 A g<sup>−1</sup>, respectively, with capacitance retentions of 95.8% and 94.6% over 5000 cycles. Corresponding energy densities reached 49.3 and 47.5 Wh kg<sup>−1</sup> at a power density of 800 W kg<sup>−1</sup>. These findings highlight the potential of Pc–GO nanocomposites as high-performance and durable electrode materials for next-generation supercapacitors.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113412"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147421427","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-01Epub Date: 2026-01-20DOI: 10.1016/j.diamond.2026.113336
Wenli Xu , Chang Wang , Yu Wang , Shuang Li , Dan Liu , Yuyang Cen , Xinyu Liu , Jiayi Peng , Zhengkui Zhang , Jiaojiao Zhao
Melanoma, a highly aggressive cutaneous tumor, demands the development of highly biocompatible and efficient photothermal nanomaterials to advance photothermal therapy. In this study, we synthesized saffron-derived carbon dots (S-CDs) via a solvothermal method using saffron, a traditional Chinese medicine, as the carbon source. Characterization by high-resolution transmission electron microscopy showed that the S-CDs are well-monodispersed with an average size of about 2.4 nm and exhibit a photothermal conversion efficiency of 31.9%. Under 808 nm laser irradiation, S-CDs demonstrated both concentration-dependent temperature increase and reactive oxygen species (ROS) generation. The critical role of ROS in the cytotoxic mechanism was confirmed by scavenger assays. To enhance tumor retention, we developed an injectable hydrogel (S-CDs@HA) by encapsulating S-CDs into an aldehyde-modified hyaluronic acid matrix. The hydrogel exhibited sustained release kinetics, enabling sustained release over 144 h. In a B16F10 melanoma mouse model, local administration of S-CDs@HA combined with laser irradiation significantly suppressed tumor growth, as evidenced by histopathological analysis revealing extensive necrosis and decreased proliferation. No systemic toxicity was observed based on body weight monitoring and organ histology. This work thus presents not only a novel natural product-derived photothermal agent but also delivers an injectable hydrogel platform for the synergistic photothermal and ROS-mediated therapy of melanoma.
{"title":"Saffron-derived carbon dot-embedded hyaluronic acid hydrogels for synergistic photothermal and ROS-mediated therapy of melanoma","authors":"Wenli Xu , Chang Wang , Yu Wang , Shuang Li , Dan Liu , Yuyang Cen , Xinyu Liu , Jiayi Peng , Zhengkui Zhang , Jiaojiao Zhao","doi":"10.1016/j.diamond.2026.113336","DOIUrl":"10.1016/j.diamond.2026.113336","url":null,"abstract":"<div><div>Melanoma, a highly aggressive cutaneous tumor, demands the development of highly biocompatible and efficient photothermal nanomaterials to advance photothermal therapy. In this study, we synthesized saffron-derived carbon dots (S-CDs) <em>via</em> a solvothermal method using saffron, a traditional Chinese medicine, as the carbon source. Characterization by high-resolution transmission electron microscopy showed that the S-CDs are well-monodispersed with an average size of about 2.4 nm and exhibit a photothermal conversion efficiency of 31.9%. Under 808 nm laser irradiation, S-CDs demonstrated both concentration-dependent temperature increase and reactive oxygen species (ROS) generation. The critical role of ROS in the cytotoxic mechanism was confirmed by scavenger assays. To enhance tumor retention, we developed an injectable hydrogel (S-CDs@HA) by encapsulating S-CDs into an aldehyde-modified hyaluronic acid matrix. The hydrogel exhibited sustained release kinetics, enabling sustained release over 144 h. In a B16F10 melanoma mouse model, local administration of S-CDs@HA combined with laser irradiation significantly suppressed tumor growth, as evidenced by histopathological analysis revealing extensive necrosis and decreased proliferation. No systemic toxicity was observed based on body weight monitoring and organ histology. This work thus presents not only a novel natural product-derived photothermal agent but also delivers an injectable hydrogel platform for the synergistic photothermal and ROS-mediated therapy of melanoma.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113336"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146001765","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-01Epub Date: 2026-01-19DOI: 10.1016/j.diamond.2026.113350
Bandana Priyadarshini, Amitava Ghosh
The present work investigates anti-frictional characteristics of DI water-based diamond/WS₂ mono and hybrid nanofluids and explores the working mechanisms in a tribo-test which mimics real time tribo-interfaces, which evolve in an abrasive machining process. SDS is used as surfactant to produce all nanofluids to ensure stability. The hybrid nanofluid exhibited moderate zeta potential (‐40 mV) and the lowest wetting angle (33°) among all nanofluids. Anti-frictional characteristics are assessed at 10, 20 and 30 N loads using two different tribo-pair configurations. The first one is the standard ball-on-disc setup, where both ball and pin are made of AISI52100 steel. The second configuration is the customized pin-on-disc tribo-pair where a steel pin brazed with microcrystalline cBN abrasives (tool) slides against AISI 52100 steel disc (workpiece). In ball-on-disc test, WS₂ and hybrid nanofluid outperformed diamond nanofluid for reducing friction at tribo-interface at all three load conditions. In pin-on-disc configuration, which is closer to real-time condition, the maximum reduction in CoF from that in dry sliding is nearly 60%, but with diamond nanofluid at 10 N load. However, hybrid nanofluid, combining the synergistic micro–ball-bearing effect of diamond nanoparticles with the sheared exfoliation of WS₂ layers, is more effective at higher loads, achieving CoF reductions of 45% at 20 N and 40% at 30 N compared to dry sliding. Such deviation in tribological behaviour of mono and hybrid nanofluid underscores the necessity of customized tribo-pair configurations for reliable performance evaluation and proper selection of cutting fluid prior to real-time abrasive machining tests.
{"title":"Potential of diamond and tungsten disulfide water-based hybrid nanofluid aerosols at abrasive tool-work tribo-interfaces as lubricant medium and mechanism of lubrication","authors":"Bandana Priyadarshini, Amitava Ghosh","doi":"10.1016/j.diamond.2026.113350","DOIUrl":"10.1016/j.diamond.2026.113350","url":null,"abstract":"<div><div>The present work investigates anti-frictional characteristics of DI water-based diamond/WS₂ mono and hybrid nanofluids and explores the working mechanisms in a tribo-test which mimics real time tribo-interfaces, which evolve in an abrasive machining process. SDS is used as surfactant to produce all nanofluids to ensure stability. The hybrid nanofluid exhibited moderate zeta potential (‐40 mV) and the lowest wetting angle (33°) among all nanofluids. Anti-frictional characteristics are assessed at 10, 20 and 30 N loads using two different tribo-pair configurations. The first one is the standard ball-on-disc setup, where both ball and pin are made of AISI52100 steel. The second configuration is the customized pin-on-disc tribo-pair where a steel pin brazed with microcrystalline cBN abrasives (tool) slides against AISI 52100 steel disc (workpiece). In ball-on-disc test, WS₂ and hybrid nanofluid outperformed diamond nanofluid for reducing friction at tribo-interface at all three load conditions. In pin-on-disc configuration, which is closer to real-time condition, the maximum reduction in CoF from that in dry sliding is nearly 60%, but with diamond nanofluid at 10 N load. However, hybrid nanofluid, combining the synergistic micro–ball-bearing effect of diamond nanoparticles with the sheared exfoliation of WS₂ layers, is more effective at higher loads, achieving CoF reductions of 45% at 20 N and 40% at 30 N compared to dry sliding. Such deviation in tribological behaviour of mono and hybrid nanofluid underscores the necessity of customized tribo-pair configurations for reliable performance evaluation and proper selection of cutting fluid prior to real-time abrasive machining tests.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113350"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036771","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Systematic experimental studies were conducted to engineer optimized composite electrode structures for high-performance supercapacitors. Sea urchin-shaped NiCo2O4 (NICO) nanostructures were combined with two carbonaceous materials, activated carbon (AC) and multi-walled carbon nanotubes (MWCNTs), to maximize electrochemical properties. NICO/AC and NICO/MWCNT composites were fabricated using a physical blending technique. The two symmetric supercapacitor cell configurations NICO/AC||NICO/AC and NICO/MWCNT||NICO/MWCNT were fabricated. Among the above devices, the NICO/MWCNT-based device exhibited superior electrochemical performance with a high specific capacitance of 514 F g−1 at discharge current density of 2 A g−1, and exceptional energy density of 29.4 Wh kg−1 and power density of 4000 W kg−1. Notably, the device maintained 92.1% of its original capacitance after 4000 cycles with tremendous stability. Additionally, a 2032-coin cell device made of the optimized composite powered a blue LED uninterrupted for 35 min, which proves its feasibility for practical energy storage applications. These findings validate carbon-decorated sea urchin-shaped NiCo2O4 as an effective electrode material for prospective high-energy technologies.
为了优化高性能超级电容器的复合电极结构，进行了系统的实验研究。将海胆形状的NiCo2O4 （NICO）纳米结构与活性炭（AC）和多壁碳纳米管（MWCNTs）两种碳质材料结合，以最大限度地提高电化学性能。采用物理共混技术制备NICO/AC和NICO/MWCNT复合材料。制备了NICO/AC||NICO/AC和NICO/MWCNT||NICO/MWCNT两种对称的超级电容器电池结构。在上述器件中，NICO/ mwcnts基器件表现出优异的电化学性能，在放电电流密度为2 a g−1时具有514 F g−1的高比电容，能量密度为29.4 Wh kg−1，功率密度为4000 W kg−1。值得注意的是，该器件在4000次循环后保持了92.1%的原始电容，并具有极大的稳定性。此外，由优化的复合材料制成的2032硬币电池装置为蓝色LED不间断供电35分钟，这证明了其在实际储能应用中的可行性。这些发现证实了碳装饰海胆形状的NiCo2O4是未来高能技术的有效电极材料。
{"title":"Hierarchically organized carbon-modified sea-urchin NiCo2O4 electrodes for high-performance symmetric supercapacitors","authors":"Ritesh Kumar , Shweta Tanwar , Shivani Kalia , Diksha , Rajesh K. Singh , A.L. Sharma","doi":"10.1016/j.diamond.2026.113335","DOIUrl":"10.1016/j.diamond.2026.113335","url":null,"abstract":"<div><div>Systematic experimental studies were conducted to engineer optimized composite electrode structures for high-performance supercapacitors. Sea urchin-shaped NiCo<sub>2</sub>O<sub>4</sub> (NICO) nanostructures were combined with two carbonaceous materials, activated carbon (AC) and multi-walled carbon nanotubes (MWCNTs), to maximize electrochemical properties. NICO/AC and NICO/MWCNT composites were fabricated using a physical blending technique. The two symmetric supercapacitor cell configurations NICO/AC||NICO/AC and NICO/MWCNT||NICO/MWCNT were fabricated. Among the above devices, the NICO/MWCNT-based device exhibited superior electrochemical performance with a high specific capacitance of 514 F g<sup>−1</sup> at discharge current density of 2 A g<sup>−1</sup>, and exceptional energy density of 29.4 Wh kg<sup>−1</sup> and power density of 4000 W kg<sup>−1</sup>. Notably, the device maintained 92.1% of its original capacitance after 4000 cycles with tremendous stability. Additionally, a 2032-coin cell device made of the optimized composite powered a blue LED uninterrupted for 35 min, which proves its feasibility for practical energy storage applications. These findings validate carbon-decorated sea urchin-shaped NiCo<sub>2</sub>O<sub>4</sub> as an effective electrode material for prospective high-energy technologies.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"163 ","pages":"Article 113335"},"PeriodicalIF":5.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036765","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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