Pub Date : 2026-03-16Epub Date: 2026-01-21DOI: 10.1016/j.cplett.2026.142671
Ning Wei , Yuxuan Miao , Jiasuo Sun , Zhijun Xing , Chao Yin , Ju Wang
Two-step strategy comprised of CoN doping of graphitic carbon and subsequent introduction of Pt has been successfully used to construct the small-size PtCo/CoN-GCB intermetallic compounds catalysts. The as-synthesized PtCo/CoN-GCB exhibited a superior mass activity of 0.48 A/mgPt, which are enhanced by 4 times, relative to that of commercial JM 20% Pt/C. Upon the accelerated durability test of 30,000 curves cycles in the acid condition, the mass activity of PtCo/CoN-GCB dropped by only 6.0% of its initial value. This study provides an effective strategy for the synthesis of high-performance low-platinum intermetallic compounds catalysts, and enriches the toolboxes for the tailoring of catalysts.
采用石墨碳掺杂后再引入Pt的两步策略，成功构建了小尺寸PtCo/CoN- gcb金属间化合物催化剂。合成的PtCo/CoN-GCB的质量活性为0.48 a /mgPt，相对于20% Pt/C的商用JM提高了4倍。在酸性条件下进行了3万次曲线循环加速耐久性试验，结果表明PtCo/CoN-GCB的质量活度仅比初始值下降了6.0%。本研究为合成高性能低铂金属间化合物催化剂提供了有效的策略，丰富了催化剂的定制工具箱。
{"title":"Enabling efficient oxygen reduction through PtCo intermetallic compounds anchored on CoN-modified graphitic carbon","authors":"Ning Wei , Yuxuan Miao , Jiasuo Sun , Zhijun Xing , Chao Yin , Ju Wang","doi":"10.1016/j.cplett.2026.142671","DOIUrl":"10.1016/j.cplett.2026.142671","url":null,"abstract":"<div><div>Two-step strategy comprised of CoN doping of graphitic carbon and subsequent introduction of Pt has been successfully used to construct the small-size PtCo/CoN-GCB intermetallic compounds catalysts. The as-synthesized PtCo/CoN-GCB exhibited a superior mass activity of 0.48 A/mg<sub>Pt</sub>, which are enhanced by 4 times, relative to that of commercial JM 20% Pt/C. Upon the accelerated durability test of 30,000 curves cycles in the acid condition, the mass activity of PtCo/CoN-GCB dropped by only 6.0% of its initial value. This study provides an effective strategy for the synthesis of high-performance low-platinum intermetallic compounds catalysts, and enriches the toolboxes for the tailoring of catalysts.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142671"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-16Epub Date: 2026-01-20DOI: 10.1016/j.cplett.2026.142659
Seyed Amir Hossein Jalali , Maryam Lahijanian , Marziyeh-Sadat Hosseini , Ali Reza Allafchian
The extract of leaves (EL) and fruit (EF) of the Pyracantha coccinea plant was used as a reducing agent for the synthesis of silver nanoparticles (AgNPs). TEM images showed a mean size of 64.6 ± 7.6 and 53.6 ± 7.7 nm for EL-AgNPs and EF-AgNPs, respectively, with a uniform spherical morphology, as confirmed by FE-SEM images. Additionally, these nanoparticles were characterized by concentric lattice planes with a cubic structure, as indicated by the XRD pattern. Antibacterial activities of EL-AgNPs and EF-AgNPs were confirmed based on the disk-diffusion and broth dilution methods, with MBC/MIC value equal to 2 against all tested bacterial strains. Consequently, the Pyracantha coccinea plant could be used for green synthesis of AgNPs with bactericidal activity against bacterial strains.
{"title":"Green synthesis and antibacterial activity of silver nanoparticles using Pyracantha coccinea extract","authors":"Seyed Amir Hossein Jalali , Maryam Lahijanian , Marziyeh-Sadat Hosseini , Ali Reza Allafchian","doi":"10.1016/j.cplett.2026.142659","DOIUrl":"10.1016/j.cplett.2026.142659","url":null,"abstract":"<div><div>The extract of leaves (EL) and fruit (EF) of the <em>Pyracantha coccinea</em> plant was used as a reducing agent for the synthesis of silver nanoparticles (AgNPs). TEM images showed a mean size of 64.6 ± 7.6 and 53.6 ± 7.7 nm for EL-AgNPs and EF-AgNPs, respectively, with a uniform spherical morphology, as confirmed by FE-SEM images. Additionally, these nanoparticles were characterized by concentric lattice planes with a cubic structure, as indicated by the XRD pattern. Antibacterial activities of EL-AgNPs and EF-AgNPs were confirmed based on the disk-diffusion and broth dilution methods, with MBC/MIC value equal to 2 against all tested bacterial strains. Consequently, the <em>Pyracantha coccinea</em> plant could be used for green synthesis of AgNPs with bactericidal activity against bacterial strains.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142659"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074913","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-16Epub Date: 2026-01-19DOI: 10.1016/j.cplett.2026.142660
Huanming Zhang , Jia Wang , Yu Zhu
We systematically investigated the assembly of B₁₂N₁₂ superatomic clusters using density functional theory (DFT). All conformations retain superatomic character, with (B₁₂N₁₂)₃-V and (B₁₂N₁₂)₄-S identified as the most stable trimer and tetramer, respectively. Electronic transport exhibits bias dependence: the monomer conducts best below 3 V, whereas (B₁₂N₁₂)₄-S is superior at 3–8 V, reaching 0.34 mA at 8 V, attributable to a larger integrated transmission area within the bias window. Vibrational spectra indicate that the square-planar conformation of (B₁₂N₁₂)₄-S leads to enhanced stability. Other analyses indicate increased reactivity of the assembled structures, supporting potential applications in nanoelectronics and trace gas sensing.
{"title":"Tunable electronic transport and vibrational properties in assembled B₁₂N₁₂ superatomic clusters: a DFT study","authors":"Huanming Zhang , Jia Wang , Yu Zhu","doi":"10.1016/j.cplett.2026.142660","DOIUrl":"10.1016/j.cplett.2026.142660","url":null,"abstract":"<div><div>We systematically investigated the assembly of B₁₂N₁₂ superatomic clusters using density functional theory (DFT). All conformations retain superatomic character, with (B₁₂N₁₂)₃-V and (B₁₂N₁₂)₄-S identified as the most stable trimer and tetramer, respectively. Electronic transport exhibits bias dependence: the monomer conducts best below 3 V, whereas (B₁₂N₁₂)₄-S is superior at 3–8 V, reaching 0.34 mA at 8 V, attributable to a larger integrated transmission area within the bias window. Vibrational spectra indicate that the square-planar conformation of (B₁₂N₁₂)₄-S leads to enhanced stability. Other analyses indicate increased reactivity of the assembled structures, supporting potential applications in nanoelectronics and trace gas sensing.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142660"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-16Epub Date: 2025-12-16DOI: 10.1016/j.cplett.2025.142607
Faheem Abbas , Ayed M. Binzowaimil , Asma Hassan , Saleem Nawaz Khan , Muhammad Salman Khan , Mohannad Al-Hmoud , Siti Maisarah Aziz
Polyoxometalate-based single-atom catalysts (POM–SACs) offer precise control over the structural and electronic environment of anchored transition metals (TMs) and their supports. In this study, we explored the catalytic performance of TMs anchored on a Lindqvist-type hexavanadate cluster, [(V₆O₁₉)]8−, forming TM@POV catalysts for the hydrogen evolution (HER), oxygen evolution (OER), and oxygen reduction (ORR) reactions. Using density functional theory (DFT), we evaluated their thermodynamic, structural, and thermal stability at the most favorable three-hollow (3H) sites of the POV framework. The complete HER mechanism was investigated via the Volmer, Volmer–Heyrovsky, and Volmer–Tafel pathways. The lowest HER overpotentials were observed for Sc@POV (ΔGH⁎ = −0.03 eV) and Ni@POV (ΔGH⁎ = 0.03 eV) through the Volmer–Tafel pathway. Electronic descriptors including the d-band center (εd), Bader charge (q/e), projected density of states (PDOS), and charge density difference (CDD) revealed efficient charge redistribution between metal centers and hydrogenated/oxygenated intermediates. For OER, Co@POV exhibited the lowest overpotential (ηOER = 0.43 V) at the second step (OH⁎ → O⁎), while Ni@POV achieved the best ORR performance (ηORR = 0.65 V) at the final step (OH⁎ → H₂O). Incorporating solvation effects through the VASPsol model further enhanced catalytic activity. The explicit solvation model with one water molecule achieved the lowest overpotentials (ηOER/ηORR = 0.32/0.44 V), demonstrating improved charge transfer and proton coupling. Overall, these findings provide fundamental insights into designing low-cost, thermally stable, and highly efficient TM@POV-based multifunctional electrocatalysts for hydrogen production (H2) and sustainable energy conversion.
{"title":"Transition metal anchored Lindqvist hexavanadate cluster, [(V6O19)]8− based single atom catalysts (TM@POV) for water splitting (HER/OER), and ORR: A computational evaluation","authors":"Faheem Abbas , Ayed M. Binzowaimil , Asma Hassan , Saleem Nawaz Khan , Muhammad Salman Khan , Mohannad Al-Hmoud , Siti Maisarah Aziz","doi":"10.1016/j.cplett.2025.142607","DOIUrl":"10.1016/j.cplett.2025.142607","url":null,"abstract":"<div><div>Polyoxometalate-based single-atom catalysts (POM–SACs) offer precise control over the structural and electronic environment of anchored transition metals (TMs) and their supports. In this study, we explored the catalytic performance of TMs anchored on a Lindqvist-type hexavanadate cluster, [(V₆O₁₉)]<sup>8−</sup>, forming TM@POV catalysts for the hydrogen evolution (HER), oxygen evolution (OER), and oxygen reduction (ORR) reactions. Using density functional theory (DFT), we evaluated their thermodynamic, structural, and thermal stability at the most favorable three-hollow (3H) sites of the POV framework. The complete HER mechanism was investigated via the Volmer, Volmer–Heyrovsky, and Volmer–Tafel pathways. The lowest HER overpotentials were observed for Sc@POV (Δ<em>G</em><sub>H⁎</sub> = −0.03 eV) and Ni@POV (Δ<em>G</em><sub>H⁎</sub> = 0.03 eV) through the Volmer–Tafel pathway. Electronic descriptors including the d-band center (<em>ε</em><sub>d</sub>), Bader charge (q/e), projected density of states (PDOS), and charge density difference (CDD) revealed efficient charge redistribution between metal centers and hydrogenated/oxygenated intermediates. For OER, Co@POV exhibited the lowest overpotential (<em>η</em><sup>OER</sup> = 0.43 V) at the second step (OH<sup>⁎</sup> → O<sup>⁎</sup>), while Ni@POV achieved the best ORR performance (<em>η</em><sup>ORR</sup> = 0.65 V) at the final step (OH<sup>⁎</sup> → H₂O). Incorporating solvation effects through the VASPsol model further enhanced catalytic activity. The explicit solvation model with one water molecule achieved the lowest overpotentials (<em>η</em><sup>OER</sup>/<em>η</em><sup>ORR</sup> = 0.32/0.44 V), demonstrating improved charge transfer and proton coupling. Overall, these findings provide fundamental insights into designing low-cost, thermally stable, and highly efficient TM@POV-based multifunctional electrocatalysts for hydrogen production (H<sub>2</sub>) and sustainable energy conversion.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142607"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976256","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-16Epub Date: 2026-01-27DOI: 10.1016/j.cplett.2026.142681
Haoran Ma , Yongchun Li , Nan Yang , Siyi Wang , Xiatiguli Kahaer , Mei Xiang , Bumaliya Abulimiti , Xiaoning Wang
2,6-Dihydroxybenzaldehyde (2,6-DHBA), featuring ortho phenolic hydroxyl groups, exhibits notable antioxidant properties. However, the influence of substituents and solvent polarity on its ESIPT behavior and radical scavenging ability remains unclear. Using DFT and TD-DFT methods, we systematically investigated how electron withdrawing (-CN) and electron donating (−NH2) groups, together with dichloromethane and dimethyl sulfoxide solvents, regulate ESIPT and antioxidant activity. The -CN group promotes ESIPT but weakens antioxidant activity, whereas -NH2 shows the opposite effect. Lower solvent polarity favors ESIPT. These findings provide theoretical guidance for designing phenolic antioxidants and functionalized ligands.
{"title":"Effects of substituents and solvent polarity on ESIPT and antioxidant activity of 2,6-Dihydroxybenzaldehyde","authors":"Haoran Ma , Yongchun Li , Nan Yang , Siyi Wang , Xiatiguli Kahaer , Mei Xiang , Bumaliya Abulimiti , Xiaoning Wang","doi":"10.1016/j.cplett.2026.142681","DOIUrl":"10.1016/j.cplett.2026.142681","url":null,"abstract":"<div><div>2,6-Dihydroxybenzaldehyde (2,6-DHBA), featuring ortho phenolic hydroxyl groups, exhibits notable antioxidant properties. However, the influence of substituents and solvent polarity on its ESIPT behavior and radical scavenging ability remains unclear. Using DFT and TD-DFT methods, we systematically investigated how electron withdrawing (-CN) and electron donating (−NH<sub>2</sub>) groups, together with dichloromethane and dimethyl sulfoxide solvents, regulate ESIPT and antioxidant activity. The -CN group promotes ESIPT but weakens antioxidant activity, whereas -NH<sub>2</sub> shows the opposite effect. Lower solvent polarity favors ESIPT. These findings provide theoretical guidance for designing phenolic antioxidants and functionalized ligands.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142681"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-16Epub Date: 2026-01-23DOI: 10.1016/j.cplett.2026.142679
Fang Liu , Xiangyi Luo , Ye Wang , Jiahe Chen
Inspired by its potential probe application of fungi and targeted antimicrobial, DPNAP is explored about its photo-induced properties and ESIPT mechanism associated with surrounding polarities. Given the significance of solvent surroundings, the potential solvent-polarity-regulated photo-induced behaviors and ESIPT behaviors are mainly focused. Choosing three representative solvents, we find dual hydrogen bonds of DPNAP fluorophore could be largely strengthening in polar solvent environments. By constructing potential energy surface (PES) and searching reaction transition state (TS) geometries, the solvent-polarity-associated single ESIPT mechanism could be confirmed (just along with O1-H2···N3 hydrogen bond), even though double hydrogen bonds DPNAP fluorophore owns.
{"title":"Solvent-polarity-associated hydrogen bonding interactions and ESIPT behaviors for DPNAP fluorophore: A theoretical investigation","authors":"Fang Liu , Xiangyi Luo , Ye Wang , Jiahe Chen","doi":"10.1016/j.cplett.2026.142679","DOIUrl":"10.1016/j.cplett.2026.142679","url":null,"abstract":"<div><div>Inspired by its potential probe application of fungi and targeted antimicrobial, DPNAP is explored about its photo-induced properties and ESIPT mechanism associated with surrounding polarities. Given the significance of solvent surroundings, the potential solvent-polarity-regulated photo-induced behaviors and ESIPT behaviors are mainly focused. Choosing three representative solvents, we find dual hydrogen bonds of DPNAP fluorophore could be largely strengthening in polar solvent environments. By constructing potential energy surface (PES) and searching reaction transition state (TS) geometries, the solvent-polarity-associated single ESIPT mechanism could be confirmed (just along with O1-H2···N3 hydrogen bond), even though double hydrogen bonds DPNAP fluorophore owns.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142679"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074912","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-16Epub Date: 2026-01-24DOI: 10.1016/j.cplett.2026.142678
Zachary T. Mentzer, Harris E. Brotman, Mehdi B. Zanjani
Finite-sized biological or synthetic assemblies comprise discrete sets of constituent building blocks, resulting in size-dependent structural and functional properties. While these systems offer promising applications, controlling their properties remains challenging through the high-dimensional, combinatorial nature of the design space, necessitating extensive experimental exploration. Here, we develop an attention-based machine learning framework to predict structural properties of microscale finite-sized assemblies by discretization into tokenized sequences. The model accurately predicts system properties, bypassing the need to individually evaluate building block combinations. This approach provides a foundation for the inverse design of assemblies with desired geometries and tunable properties.
{"title":"Predicting geometrical features of finite-sized colloidal assemblies using attention-based learning","authors":"Zachary T. Mentzer, Harris E. Brotman, Mehdi B. Zanjani","doi":"10.1016/j.cplett.2026.142678","DOIUrl":"10.1016/j.cplett.2026.142678","url":null,"abstract":"<div><div>Finite-sized biological or synthetic assemblies comprise discrete sets of constituent building blocks, resulting in size-dependent structural and functional properties. While these systems offer promising applications, controlling their properties remains challenging through the high-dimensional, combinatorial nature of the design space, necessitating extensive experimental exploration. Here, we develop an attention-based machine learning framework to predict structural properties of microscale finite-sized assemblies by discretization into tokenized sequences. The model accurately predicts system properties, bypassing the need to individually evaluate building block combinations. This approach provides a foundation for the inverse design of assemblies with desired geometries and tunable properties.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142678"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-16Epub Date: 2026-01-21DOI: 10.1016/j.cplett.2026.142670
Yunwei Zhang , Yihao Zhou , Hongyi Zhang , YunPeng Wang , Hongli Wang , Ying Gao
Ammonia borane is a promising hydrogen-storage material, and efficient catalysts for its hydrolytic dehydrogenation are vital for future hydrogen energy. Trace Ru-doped RuCo alloy nanoparticles supported on potassium citrate derived porous carbon nanosheets (CNS) were synthesized via wet-chemical method. The RuCo/CNS catalyst shows activity for AB hydrolytic dehydrogenation, achieving 100% hydrogen selectivity and the turnover frequency of 4286.1 mol H2 mol Ru−1 min−1 under mild conditions. This activity originates from the improved mass transfer arising from the hierarchical pores of the CNS, the effective stabilization of active sites by the carbon matrix, and optimized Ru-Co electronic synergy in the nanoparticles.
{"title":"Trace - Ru - doped Co nanocatalysts supported on porous carbon nanosheets for efficient hydrogen generation from ammonia borane","authors":"Yunwei Zhang , Yihao Zhou , Hongyi Zhang , YunPeng Wang , Hongli Wang , Ying Gao","doi":"10.1016/j.cplett.2026.142670","DOIUrl":"10.1016/j.cplett.2026.142670","url":null,"abstract":"<div><div>Ammonia borane is a promising hydrogen-storage material, and efficient catalysts for its hydrolytic dehydrogenation are vital for future hydrogen energy. Trace Ru-doped RuCo alloy nanoparticles supported on potassium citrate derived porous carbon nanosheets (CNS) were synthesized via wet-chemical method. The RuCo/CNS catalyst shows activity for AB hydrolytic dehydrogenation, achieving 100% hydrogen selectivity and the turnover frequency of 4286.1 mol H<sub>2</sub> mol Ru<sup>−1</sup> min<sup>−1</sup> under mild conditions. This activity originates from the improved mass transfer arising from the hierarchical pores of the CNS, the effective stabilization of active sites by the carbon matrix, and optimized Ru-Co electronic synergy in the nanoparticles.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142670"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074910","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We study the superconducting diode effect in 2D MnTe, where a weak out-of-plane electric field drives an antiferromagnet-to-altermagnet transition. Ab initio bands are mapped to a Bogoliubov-de Gennes model via a crystallographic D4h-symmetric d-wave altermagnetic splitting tam (cos kx− cos ky), combined with Zeeman coupling and Fulde–Ferrell pairing. From the free energy and current I(Q) = ∂E/∂Q we show that, for , increasing field shifts the optimal from about 0.05 to 0.75 and reverses the diode polarity, with η(B) evolving from −100% to +7.9%. This mechanism makes MnTe altermagnets zero-moment, symmetry-tunable platforms for nonreciprocal superconductivity.
{"title":"Electrically switchable superconducting diode effect in a two-dimensional Altermagnet","authors":"Yu Wang, Zhengxin Yan, Jinghua Zhao, Chen Qi, Zhaoqi Wang, Kezhao Xiong","doi":"10.1016/j.cplett.2026.142653","DOIUrl":"10.1016/j.cplett.2026.142653","url":null,"abstract":"<div><div>We study the superconducting diode effect in 2D MnTe, where a weak out-of-plane electric field drives an antiferromagnet-to-altermagnet transition. Ab initio bands are mapped to a Bogoliubov-de Gennes model via a crystallographic D<sub>4h</sub>-symmetric d-wave altermagnetic splitting <em>t</em><sub><em>am</em></sub> (cos <em>k</em><sub><em>x</em></sub> <em>− cos k</em><sub><em>y</em></sub>), combined with Zeeman coupling and Fulde–Ferrell pairing. From the free energy <span><math><mi>E</mi><mfenced><mi>Q</mi></mfenced></math></span>and current I(Q) = ∂E/∂Q we show that, for <span><math><msub><mi>t</mi><mi>am</mi></msub><mo>=</mo><mn>0.03379</mn></math></span>, increasing field shifts the optimal <span><math><msup><mi>Q</mi><mo>∗</mo></msup></math></span>from about 0.05 to 0.75 and reverses the diode polarity, with η(B) evolving from −100% to +7.9%. This mechanism makes MnTe altermagnets zero-moment, symmetry-tunable platforms for nonreciprocal superconductivity.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142653"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976255","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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