Pub Date : 2024-09-25DOI: 10.1016/j.cplett.2024.141661
Xunhan Liu , Yuemeng Li , Tianqi Wang , Ya Wang , Ying Yang , Hui Yu , Xiangting Dong
Herein, we introduced polyoxometalates (POMs) as electron acceptors into a typical gas sensitive material Cr2O3 for the first time. A series of Cr2O3/PW12 composite gas sensors were fabricated. The sensing properties to ethanol vapor were studied. The optimized Cr2O3/5%PW12 sensor exhibited a response of 7.65 to 100 ppm ethanol, which is much higher than pure Cr2O3. The improvement can be attributed to the synergistic effect between the two components. As an electron acceptor, PW12 promotes carrier migration between PW12 and Cr2O3, thereby improving the gas sensing performance of Cr2O3. This work promotes the practical application of polyoxometalate in sensing field.
{"title":"Modification of chromium oxide nanofibers by polyoxometalate electron acceptor doping for enhancement of ethanol gas detectability","authors":"Xunhan Liu , Yuemeng Li , Tianqi Wang , Ya Wang , Ying Yang , Hui Yu , Xiangting Dong","doi":"10.1016/j.cplett.2024.141661","DOIUrl":"10.1016/j.cplett.2024.141661","url":null,"abstract":"<div><div>Herein, we introduced polyoxometalates (POMs) as electron acceptors into a typical gas sensitive material Cr<sub>2</sub>O<sub>3</sub> for the first time. A series of Cr<sub>2</sub>O<sub>3</sub>/PW<sub>12</sub> composite gas sensors were fabricated. The sensing properties to ethanol vapor were studied. The optimized Cr<sub>2</sub>O<sub>3</sub>/5%PW<sub>12</sub> sensor exhibited a response of 7.65 to 100 ppm ethanol, which is much higher than pure Cr<sub>2</sub>O<sub>3</sub>. The improvement can be attributed to the synergistic effect between the two components. As an electron acceptor, PW<sub>12</sub> promotes carrier migration between PW<sub>12</sub> and Cr<sub>2</sub>O<sub>3</sub>, thereby improving the gas sensing performance of Cr<sub>2</sub>O<sub>3</sub>. This work promotes the practical application of polyoxometalate in sensing field.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141661"},"PeriodicalIF":2.8,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417572","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 : 2024-09-25DOI: 10.1016/j.cplett.2024.141662
Ding Zhang , Yaochuan Wang , Haoran Ni , Wenjun Wang , Yizhuo Wang , Dajun Liu , Xuesong Xu , Maodu Chen
The present work investigates effect of conjugated structure on two-photon absorption (TPA) and charge transfer characteristics of multi-branched molecules by DTF/TD-DFT and visualization methods. Results show that, compared with V-shaped and T-series counterparts, Y-shaped and R-series molecules exhibit great enhancement on TPA response. Strengthened cooperative effect among branches has been obtained by reversing conjugated structure or changing conjugated structure from V-shape to Y-shape, which has been approved by the TDM and CDD maps in the second step transition of TPA process. Our results indicate that constructing typical structures with suitable charge transfer directions is of great significance for improving performance.
本研究通过 DTF/TD-DFT 和可视化方法研究了共轭结构对多分支分子双光子吸收（TPA）和电荷转移特性的影响。结果表明，与 V 型和 T 系列分子相比，Y 型和 R 系列分子的双光子吸收响应有很大增强。通过反转共轭结构或将共轭结构从 V 型变为 Y 型，各分支之间的协同效应得到了加强，这在 TPA 过程的第二步转换中得到了 TDM 和 CDD 图的认可。我们的研究结果表明，构建具有合适电荷转移方向的典型结构对提高性能具有重要意义。
{"title":"Effect of reverse conjugated structure on charge transfer and photoabsorption characteristics of multi-branched molecules","authors":"Ding Zhang , Yaochuan Wang , Haoran Ni , Wenjun Wang , Yizhuo Wang , Dajun Liu , Xuesong Xu , Maodu Chen","doi":"10.1016/j.cplett.2024.141662","DOIUrl":"10.1016/j.cplett.2024.141662","url":null,"abstract":"<div><div>The present work investigates effect of conjugated structure on two-photon absorption (TPA) and charge transfer characteristics of multi-branched molecules by DTF/TD-DFT and visualization methods. Results show that, compared with V-shaped and T-series counterparts, Y-shaped and R-series molecules exhibit great enhancement on TPA response. Strengthened cooperative effect among branches has been obtained by reversing conjugated structure or changing conjugated structure from V-shape to Y-shape, which has been approved by the TDM and CDD maps in the second step transition of TPA process. Our results indicate that constructing typical structures with suitable charge transfer directions is of great significance for improving performance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141662"},"PeriodicalIF":2.8,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357117","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 : 2024-09-25DOI: 10.1016/j.cplett.2024.141644
P.U. Neenu Krishna, K. Muraleedharan
To develop highly efficient NLO materials for optoelectronic applications, theoretically, superhalogen-doped sulflower and selenosulflower were studied. The DFT/B3LYP-D3/6–311++G(2d,2p) basis set is used to complete the inquiry. The NLO properties of these complexes were assessed using, vertical ionization energy, and Electron Density Difference Map (EDDM) methods. The EDDM results reveal the electron transfer from sulflower to superhalogens leads to a donor–acceptor mechanism, which enhances hyperpolarizability. Superhalogen-doped sulflowers exhibit more prominent NLO properties than the undoped ligands, including static and dynamic NLO characteristics. This enhancement is due to the distortion of centrosymmetry and charge transfer between the sulflower and the doped superhalogen.
{"title":"Theoretical study on the enhanced nonlinear optical responses of sulflowers and selenosulflowers","authors":"P.U. Neenu Krishna, K. Muraleedharan","doi":"10.1016/j.cplett.2024.141644","DOIUrl":"10.1016/j.cplett.2024.141644","url":null,"abstract":"<div><div>To develop highly efficient NLO materials for optoelectronic applications, theoretically, superhalogen-doped sulflower and selenosulflower were studied. The DFT/B3LYP-D3/6–311++G(2d,2p) basis set is used to complete the inquiry. The NLO properties of these complexes were assessed using, vertical ionization energy, and Electron Density Difference Map (EDDM) methods. The EDDM results reveal the electron transfer from sulflower to superhalogens leads to a donor–acceptor mechanism, which enhances hyperpolarizability. Superhalogen-doped sulflowers exhibit more prominent NLO properties than the undoped ligands, including static and dynamic NLO characteristics. This enhancement is due to the distortion of centrosymmetry and charge transfer between the sulflower and the doped superhalogen.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141644"},"PeriodicalIF":2.8,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328295","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 : 2024-09-24DOI: 10.1016/j.cplett.2024.141656
Masao Gohdo , Takuya Maeyama
Reactions induced by ionizing radiation in LAPONITE-XLG nanoclay hydrogel were investigated and compared with those in alkaline aqueous solutions using ns-pulse radiolysis. The LAPONITE concentration did not affect the decay rate of hydrated electrons in 1 and 2 wt% hydrogel. The scavenging of hydrated electrons by pyridine was examined in 2 wt% hydrogel, and was consistent with the reaction in aqueous solution. The absence of a “cage-effect” or adsorption effect for pyridine or pyridinium was found. This suggests that LAPONITE behaves as an inert material on condition that solute adsorption does not occur.
{"title":"Ionizing radiation induced reaction in nanoclay hydrogel","authors":"Masao Gohdo , Takuya Maeyama","doi":"10.1016/j.cplett.2024.141656","DOIUrl":"10.1016/j.cplett.2024.141656","url":null,"abstract":"<div><div>Reactions induced by ionizing radiation in LAPONITE-XLG nanoclay hydrogel were investigated and compared with those in alkaline aqueous solutions using ns-pulse radiolysis. The LAPONITE concentration did not affect the decay rate of hydrated electrons in 1 and 2 wt% hydrogel. The scavenging of hydrated electrons by pyridine was examined in 2 wt% hydrogel, and was consistent with the reaction in aqueous solution. The absence of a “cage-effect” or adsorption effect for pyridine or pyridinium was found. This suggests that LAPONITE behaves as an inert material on condition that solute adsorption does not occur.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141656"},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357210","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-24DOI: 10.1016/j.cplett.2024.141657
Qun Jing , Xiaoyu Dong , Hongheng Chen , Mei Hu , Haiming Duan , Zhaohui Chen
Birefringence is a crucial parameter for various advanced optical devices like birefringent crystals, and nonlinear optical materials. In this paper, the electronic structures and optical properties of centrosymmetric BaBiBO4 are investigated using the first-principles method. The results show that BaBiBO4 could be a good birefringent compound whose birefringence is 0.195 @ 1064 nm and 0.266 @ 532 nm. The spin–orbit-coupling effect plays an important role in electronic structures, leading to downshift and band splitting of the conduction band, resulting in a reduced bandgap of 3.32 eV and enhanced birefringence. The projected density of states and real-space atom-cutting results reveal that BiO5 groups with asymmetric distribution of stereochemical active lone pairs and the staggered parallel arrangement of the BO3 groups give the main contribution to birefringence.
{"title":"The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence","authors":"Qun Jing , Xiaoyu Dong , Hongheng Chen , Mei Hu , Haiming Duan , Zhaohui Chen","doi":"10.1016/j.cplett.2024.141657","DOIUrl":"10.1016/j.cplett.2024.141657","url":null,"abstract":"<div><div>Birefringence is a crucial parameter for various advanced optical devices like birefringent crystals, and nonlinear optical materials. In this paper, the electronic structures and optical properties of centrosymmetric BaBiBO<sub>4</sub> are investigated using the first-principles method. The results show that BaBiBO<sub>4</sub> could be a good birefringent compound whose birefringence is 0.195 @ 1064 nm and 0.266 @ 532 nm. The spin–orbit-coupling effect plays an important role in electronic structures, leading to downshift and band splitting of the conduction band, resulting in a reduced bandgap of 3.32 eV and enhanced birefringence. The projected density of states and real-space atom-cutting results reveal that BiO<sub>5</sub> groups with asymmetric distribution of stereochemical active lone pairs and the staggered parallel arrangement of the BO<sub>3</sub> groups give the main contribution to birefringence.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141657"},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322189","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 : 2024-09-24DOI: 10.1016/j.cplett.2024.141654
Yutong Liu , Yong Qiu , Qi Zhu , Tao Tian
Adsorption technology utilizing zeolites as adsorbents is a highly efficient and cost-effective method for controlling the emission of volatile organic compounds (VOCs). Herein, two hierarchical diatomite/FAU-type zeolite composites were synthesized by a seeding-assisted secondary hydrothermal growth method and high-temperature hydrothermal dealumination, respectively. The adsorption properties of the composites for VOCs, such as toluene, ethyl acetate, n-heptane, methanol and acetone, were systematically evaluated. The pseudo-second-order model provided a perfect fit to adsorption kinetics, while the Langmuir model agreed the best with the adsorption isotherms. Furthermore, Dt/USY has remarkable recycling stability even after five regeneration cycles, resulting in outstanding VOCs adsorption efficacy.
{"title":"Synthesis and VOCs adsorption properties of Diatomite/FAU-type zeolite composites","authors":"Yutong Liu , Yong Qiu , Qi Zhu , Tao Tian","doi":"10.1016/j.cplett.2024.141654","DOIUrl":"10.1016/j.cplett.2024.141654","url":null,"abstract":"<div><div>Adsorption technology utilizing zeolites as adsorbents is a highly efficient and cost-effective method for controlling the emission of volatile organic compounds (VOCs). Herein, two hierarchical diatomite/FAU-type zeolite composites were synthesized by a seeding-assisted secondary hydrothermal growth method and high-temperature hydrothermal dealumination, respectively. The adsorption properties of the composites for VOCs, such as toluene, ethyl acetate, n-heptane, methanol and acetone, were systematically evaluated. The pseudo-second-order model provided a perfect fit to adsorption kinetics, while the Langmuir model agreed the best with the adsorption isotherms. Furthermore, Dt/USY has remarkable recycling stability even after five regeneration cycles, resulting in outstanding VOCs adsorption efficacy.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141654"},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357115","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 : 2024-09-24DOI: 10.1016/j.cplett.2024.141658
Tam V.-T. Mai , O My Na , Tri Pham , Lam K. Huynh
Amino (NH2) radicals are crucial in ammonia pyrolysis and oxidation, and their reactions in NH3-dual-fuel combustion are well-recognized. We theoretically investigated the reactions of NH2 radicals with C3-C6 cycloalkanes – a component type of gasoline, using the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ level of theory. Canonical transition state theory with corrections for hindered internal rotation and Eckart tunneling effects was employed to gain high-pressure limiting rate constants over 500 – 2000 K. Our calculated rate constant for NH2 with cyclohexane matches the experimental measurement, though experimental data for other reactions are limited. The Arrhenius parameters for the studied reactions are also provided.
{"title":"Hydrogen abstraction reactions by NH2 radicals from C3-C6 Cycloalkanes: A theoretical study","authors":"Tam V.-T. Mai , O My Na , Tri Pham , Lam K. Huynh","doi":"10.1016/j.cplett.2024.141658","DOIUrl":"10.1016/j.cplett.2024.141658","url":null,"abstract":"<div><div>Amino (NH<sub>2</sub>) radicals are crucial in ammonia pyrolysis and oxidation, and their reactions in NH<sub>3</sub>-dual-fuel combustion are well-recognized. We theoretically investigated the reactions of NH<sub>2</sub> radicals with C<sub>3</sub>-C<sub>6</sub> cycloalkanes – a component type of gasoline, using the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ level of theory. Canonical transition state theory with corrections for hindered internal rotation and Eckart tunneling effects was employed to gain high-pressure limiting rate constants over 500 – 2000 K. Our calculated rate constant for NH<sub>2</sub> with cyclohexane matches the experimental measurement, though experimental data for other reactions are limited. The Arrhenius parameters for the studied reactions are also provided.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141658"},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417561","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 : 2024-09-24DOI: 10.1016/j.cplett.2024.141653
Tran H. Hung , Tien V. Pham
The CCSD(T)//M06-2X/6–311++G(3df,2p) level of theory was used to build the potential energy surface of the p-toluidine + •OH reaction. The calculated results show that p-CH3-C6H4-•NH is the key product if T=300–2000 K with branching ratios from 50 % to 36 %. At higher temperatures, p-•CH2-C6H4-NH2 prevails with product yield exceeding 34 %. Compared to the C6H5NH2 + •OH reaction, the present reaction is slower; however, it is faster than the reactions of toluene and m-toluidine with •OH radicals. The atmospheric lifetime of p-toluidine, 3.7 h, reveals that this compound can be lost quickly and has an insignificant impact on climate change.
{"title":"Investigation on the Gas-Phase reaction of OH radicals with p-Toluidine","authors":"Tran H. Hung , Tien V. Pham","doi":"10.1016/j.cplett.2024.141653","DOIUrl":"10.1016/j.cplett.2024.141653","url":null,"abstract":"<div><div>The CCSD(T)//M06-2X/6–311++G(3df,2p) level of theory was used to build the potential energy surface of the p-toluidine + <sup>•</sup>OH<!--> <!-->reaction. The calculated results show that p-CH<sub>3</sub>-C<sub>6</sub>H<sub>4</sub>-<sup>•</sup>NH is the key product if <em>T</em>=300–2000 K with branching ratios from 50 % to 36 %. At higher temperatures, p-<sup>•</sup>CH<sub>2</sub>-C<sub>6</sub>H<sub>4</sub>-NH<sub>2</sub> prevails with product yield exceeding 34 %. Compared to the C<sub>6</sub>H<sub>5</sub>NH<sub>2</sub> + <sup>•</sup>OH reaction, the present reaction is slower; however, it is faster than the reactions of toluene and m-toluidine with <sup>•</sup>OH radicals. The atmospheric lifetime of p-toluidine, 3.7 h, reveals that this compound can be lost quickly and has an insignificant impact on climate change.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141653"},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142320212","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 : 2024-09-24DOI: 10.1016/j.cplett.2024.141652
Shokir Khojiev , Gulmira Khojieva , Dan Chen , Jun Chen , Hemdan S.H. Mohamed , Jing Liu , Yu Li
In this study, red-emissive carbon quantum dots (R-CQDs) were synthesized using a simple, one-step solvothermal method with 1,3-naphthalenediol as the carbon source. The synthesized R-CQDs were thoroughly characterized in terms of morphology, crystallinity, functional groups, optical, and photocatalytic properties. The R-CQDs exhibited an average particle size of 5 nm, with functional groups aiding in their uniform dispersion in water. Raman spectra revealed the presence of both D and G bands, indicating successful construction of a sp2 core and sp3 hybridized matrix. The R-CQDs showed strong absorption at 512 nm and high emission intensity at 610 nm. Additionally, the R-CQDs demonstrated exceptional photocatalytic performance, achieving 96 % methylene blue degradation in 180 min, with a calculated rate constant of 0.0167 min−1. Their stability across different pH levels further underscores their potential as efficient photocatalysts in a variety of environmental applications.
{"title":"Synthesis and characterization of red emissive carbon quantum dots for MB degradation","authors":"Shokir Khojiev , Gulmira Khojieva , Dan Chen , Jun Chen , Hemdan S.H. Mohamed , Jing Liu , Yu Li","doi":"10.1016/j.cplett.2024.141652","DOIUrl":"10.1016/j.cplett.2024.141652","url":null,"abstract":"<div><div>In this study, red-emissive carbon quantum dots (R-CQDs) were synthesized using a simple, one-step solvothermal method with 1,3-naphthalenediol as the carbon source. The synthesized R-CQDs were thoroughly characterized in terms of morphology, crystallinity, functional groups, optical, and photocatalytic properties. The R-CQDs exhibited an average particle size of 5 nm, with functional groups aiding in their uniform dispersion in water. Raman spectra revealed the presence of both D and G bands, indicating successful construction of a sp<sup>2</sup> core and sp<sup>3</sup> hybridized matrix. The R-CQDs showed strong absorption at 512 nm and high emission intensity at 610 nm. Additionally, the R-CQDs demonstrated exceptional photocatalytic performance, achieving 96 % methylene blue degradation in 180 min, with a calculated rate constant of 0.0167 min<sup>−1</sup>. Their stability across different pH levels further underscores their potential as efficient photocatalysts in a variety of environmental applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141652"},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417569","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 : 2024-09-24DOI: 10.1016/j.cplett.2024.141659
Hongchao Sheng , Beibei Xiao , Xiaobao Jiang
Exploring the thermal stability of semiconductor crystals at the nanoscale is of great significance for the design, fabrication, and application of modern quantum devices. In this paper, we propose a thermodynamic model to predict the melting temperature of semiconductor nanocrystals, which is in good agreement with the experimental results of Si, Bi, CdS, and CdSe. In addition, when the size decreases, the drop of melting temperature curves tends to be synchronized with the size-dependent solid/liquid interface energy and surface stress ratio γsl(D)/f(D), which reveals the physical origin of the decrease in the melting temperature of the semiconductor nanocrystals.
{"title":"Modeling the melting temperature of semiconductor nanocrystals","authors":"Hongchao Sheng , Beibei Xiao , Xiaobao Jiang","doi":"10.1016/j.cplett.2024.141659","DOIUrl":"10.1016/j.cplett.2024.141659","url":null,"abstract":"<div><div>Exploring the thermal stability of semiconductor crystals at the nanoscale is of great significance for the design, fabrication, and application of modern quantum devices. In this paper, we propose a thermodynamic model to predict the melting temperature of semiconductor nanocrystals, which is in good agreement with the experimental results of Si, Bi, CdS, and CdSe. In addition, when the size decreases, the drop of melting temperature curves tends to be synchronized with the size-dependent solid/liquid interface energy and surface stress ratio <em>γ</em><sub>sl</sub>(<em>D</em>)/<em>f</em>(<em>D</em>), which reveals the physical origin of the decrease in the melting temperature of the semiconductor nanocrystals.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141659"},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328209","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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