Pub Date : 2025-11-28DOI: 10.1016/j.cplett.2025.142560
Chengzhong You , Wenkang Sun , Shihan Yang , Tianyu Wang , Yuzhu Liu
Dichlorosilane (DCS) is widely used in the semiconductor and chemical industries, but it is also a highly flammable, toxic gas. External electric field dissociation is an effective means of hazardous substance degradation. This study employs density functional theory (DFT) with the wB97XD/aug-cc-pVTZ basis set to investigate the dissociation behavior of dichlorosilane under external electric fields. An electric field of 0.06 Atomic Unit (a.u.) eliminates stepwise dissociation barriers, and a 0.07 a.u. field achieves concerted dissociation, providing theoretical support for electric field-controlled DCS dissociation pathways.
{"title":"Study on the physical properties and concerted dissociation of dichlorosilane under the influence of an electric field","authors":"Chengzhong You , Wenkang Sun , Shihan Yang , Tianyu Wang , Yuzhu Liu","doi":"10.1016/j.cplett.2025.142560","DOIUrl":"10.1016/j.cplett.2025.142560","url":null,"abstract":"<div><div>Dichlorosilane (DCS) is widely used in the semiconductor and chemical industries, but it is also a highly flammable, toxic gas. External electric field dissociation is an effective means of hazardous substance degradation. This study employs density functional theory (DFT) with the wB97XD/aug-cc-pVTZ basis set to investigate the dissociation behavior of dichlorosilane under external electric fields. An electric field of 0.06 Atomic Unit (a.u.) eliminates stepwise dissociation barriers, and a 0.07 a.u. field achieves concerted dissociation, providing theoretical support for electric field-controlled DCS dissociation pathways.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142560"},"PeriodicalIF":3.1,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692405","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 : 2025-11-28DOI: 10.1016/j.cplett.2025.142564
Ruoyu Xu , Guanlin Lyu , Yuguo Sun , Ping Qian
Transition metals play a crucial role in tuning grain boundary (GB) properties. In this work, first−principles calculations were performed to investigate the segregation behavior of 4d transition metal solute atoms near the twin boundary in the hcp rare−earth metal yttrium. The calculated segregation energies indicate that the boundary interface is the most favorable segregation site for all studied elements. The overall segregation tendency follows the order: Ru > Tc > Rh > Pd > Mo > Ag > Nb > Cd > Zr. Regarding grain boundary strengthening, Pd, Ag, and Cd exhibit positive strengthening energies at their most favorable segregation sites, indicating their tendency to embrittle the boundary strength. The remaining six elements enhance GB cohesion to varying degrees, with the strengthening capability decreasing in the order: Tc > Mo > Nb > Ru > Zr > Rh. When considering both strengthening effects and GB stabilization, Rh and Ru show the most promising overall performance. Furthermore, first−principles tensile tests were conducted to simulate the dynamic stretching behavior of grain boundaries segregated with Ru and Rh, and the resulting strengthening effect was consistent with the predictions of the Rice−Wang model. The strengthening energy was further decomposed into mechanical and chemical contributions, revealing that the enhancement in GB strength is predominantly governed by chemical effects, whereas mechanical contributions tend to embrittle the boundary. Charge density difference analyses reveal significant charge redistribution between solute and host atoms, leading to shortened interatomic distances near the segregation sites and consequently enhanced bonding strength. These findings provide valuable theoretical insights into GB engineering strategies for Y − based alloys.
过渡金属在调整晶界（GB）性能中起着至关重要的作用。本文采用第一性原理计算研究了稀土金属钇在101¯1孪晶界附近的四维过渡金属溶质原子的偏析行为。计算的偏析能表明，边界界面是所有元素最有利的偏析位置。总体偏析趋势为：Ru >； Tc > Rh > Pd > Mo > Ag > Nb > Cd > Zr。在晶界强化方面，Pd、Ag和Cd在其最有利的偏析位点表现出正强化能，表明它们有脆化晶界强度的倾向。其余6种元素对GB内聚力均有不同程度的增强，增强能力的强弱顺序依次为：Tc >； Mo > Nb > Ru > Zr > Rh。同时考虑强化效果和GB稳定化，Rh和Ru表现出最理想的综合性能。此外，还进行了第一性原理拉伸试验，模拟了Ru和Rh分离晶界的动态拉伸行为，结果表明，强化效果与Rice - Wang模型的预测一致。强化能进一步分解为力学和化学贡献，表明GB强度的增强主要受化学作用的支配，而力学贡献则倾向于边界的脆化。电荷密度差异分析表明，溶质原子和宿主原子之间存在明显的电荷重分布，导致偏析位点附近原子间距离缩短，从而增强了键合强度。这些发现为Y基合金的GB工程策略提供了有价值的理论见解。
{"title":"First−principles study of the effects of 4d transition metal solute segregation on the properties of the yttrium twin boundary101¯1","authors":"Ruoyu Xu , Guanlin Lyu , Yuguo Sun , Ping Qian","doi":"10.1016/j.cplett.2025.142564","DOIUrl":"10.1016/j.cplett.2025.142564","url":null,"abstract":"<div><div>Transition metals play a crucial role in tuning grain boundary (GB) properties. In this work, first−principles calculations were performed to investigate the segregation behavior of 4d transition metal solute atoms near the <span><math><mrow><mfenced><mrow><mn>10</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>1</mn></mrow></mfenced></mrow></math></span> twin boundary in the hcp rare−earth metal yttrium. The calculated segregation energies indicate that the boundary interface is the most favorable segregation site for all studied elements. The overall segregation tendency follows the order: Ru > Tc > Rh > Pd > Mo > Ag > Nb > Cd > Zr. Regarding grain boundary strengthening, Pd, Ag, and Cd exhibit positive strengthening energies at their most favorable segregation sites, indicating their tendency to embrittle the boundary strength. The remaining six elements enhance GB cohesion to varying degrees, with the strengthening capability decreasing in the order: Tc > Mo > Nb > Ru > Zr > Rh. When considering both strengthening effects and GB stabilization, Rh and Ru show the most promising overall performance. Furthermore, first−principles tensile tests were conducted to simulate the dynamic stretching behavior of grain boundaries segregated with Ru and Rh, and the resulting strengthening effect was consistent with the predictions of the Rice−Wang model. The strengthening energy was further decomposed into mechanical and chemical contributions, revealing that the enhancement in GB strength is predominantly governed by chemical effects, whereas mechanical contributions tend to embrittle the boundary. Charge density difference analyses reveal significant charge redistribution between solute and host atoms, leading to shortened interatomic distances near the segregation sites and consequently enhanced bonding strength. These findings provide valuable theoretical insights into GB engineering strategies for Y − based alloys.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142564"},"PeriodicalIF":3.1,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692407","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 : 2025-11-26DOI: 10.1016/j.cplett.2025.142566
Meng Guo, Taifei Zhao, Zhen Cui
Density functional theory (DFT) calculations reveal that vertical Sc2CF2/XC (X = GeC, SiC) heterojunctions exhibit type-II band alignment with HSE06 bandgaps of 1.75 eV and 1.42 eV, facilitating charge separation. XC acts as an electron donor, transferring 0.02 |e| to Sc2CF2. The SiC/Sc2CF2 HJ exhibits a significant interfacial potential drop of 11.28 eV, indicating strong charge redistribution. The two HJs indicate that the photocurrent varies periodically with the angle.
{"title":"Probing the optoelectronic properties of Sc2CF2/XC (X = Ge, Si) vertical heterojunctions via first-principles calculations","authors":"Meng Guo, Taifei Zhao, Zhen Cui","doi":"10.1016/j.cplett.2025.142566","DOIUrl":"10.1016/j.cplett.2025.142566","url":null,"abstract":"<div><div>Density functional theory (DFT) calculations reveal that vertical Sc<sub>2</sub>CF<sub>2</sub>/XC (X = GeC, SiC) heterojunctions exhibit type-II band alignment with HSE06 bandgaps of 1.75 eV and 1.42 eV, facilitating charge separation. XC acts as an electron donor, transferring 0.02 |e| to Sc<sub>2</sub>CF<sub>2</sub>. The SiC/Sc<sub>2</sub>CF<sub>2</sub> HJ exhibits a significant interfacial potential drop of 11.28 eV, indicating strong charge redistribution. The two HJs indicate that the photocurrent varies periodically with the angle.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142566"},"PeriodicalIF":3.1,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691825","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 : 2025-11-26DOI: 10.1016/j.cplett.2025.142565
Huaxin Liu , Meiheng Lv , Yinhua Ma , Jianyong Liu , CaiFeng Wang , Fangjian Shang
Significant breakthroughs have been achieved in the development of newly developed ruthenium-based catalysts for propellant catalytic combustion, which have been successfully applied in launch vehicles. However, the mechanistic role of these new ruthenium-based catalysts remains unclear. Based on metadynamics simulations, the mechanism of hydrazine decomposition catalyzed by ruthenium-based catalysts was investigated in this study. It was found that the NH bonds in N₂H₄ are effectively weakened by Ru, thereby facilitating the decomposition of hydrazine. Furthermore, the catalytic activity was also influenced by the structure of the Al₂O₃ support surface and its initial hydrogen coverage.
{"title":"Theoretical insights into the mechanism of hydrazine decomposition catalyzed by Ru-based catalysts","authors":"Huaxin Liu , Meiheng Lv , Yinhua Ma , Jianyong Liu , CaiFeng Wang , Fangjian Shang","doi":"10.1016/j.cplett.2025.142565","DOIUrl":"10.1016/j.cplett.2025.142565","url":null,"abstract":"<div><div>Significant breakthroughs have been achieved in the development of newly developed ruthenium-based catalysts for propellant catalytic combustion, which have been successfully applied in launch vehicles. However, the mechanistic role of these new ruthenium-based catalysts remains unclear. Based on metadynamics simulations, the mechanism of hydrazine decomposition catalyzed by ruthenium-based catalysts was investigated in this study. It was found that the N<img>H bonds in N₂H₄ are effectively weakened by Ru, thereby facilitating the decomposition of hydrazine. Furthermore, the catalytic activity was also influenced by the structure of the Al₂O₃ support surface and its initial hydrogen coverage.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142565"},"PeriodicalIF":3.1,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692410","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 : 2025-11-26DOI: 10.1016/j.cplett.2025.142562
Marsil K. Kadirov , Radis R. Gainullin , Mikhail N. Khrizanforov , Almaz L. Zinnatullin , Danis M. Kadirov , Salima T. Minzanova , Ruslan G. Batulin , Irek R. Nizameev , Oleg G. Sinyashin
The objective of the presented study is to investigate the magnetic properties of sodium pectate nickel complexes carbonized according to specified protocols. Experimental data on the effect of synthesis conditions, carbonization protocol and obtained stabilizing matrices on the magnetic characteristics of the decomposition products were obtained using the methods of a vibration magnetometer, X-ray diffraction, electrochemistry and electron magnetic resonance. Samples carbonized up to 280 °C are typical representatives of paramagnets, 800 °C – ferromagnets in a pure metallic crystalline phase, and 550 °C - ferromagnetic nanoparticles, mainly associated with sodium carbonate.
{"title":"Magnetic nanoparticles from carbonized sodium pectate nickel complexes","authors":"Marsil K. Kadirov , Radis R. Gainullin , Mikhail N. Khrizanforov , Almaz L. Zinnatullin , Danis M. Kadirov , Salima T. Minzanova , Ruslan G. Batulin , Irek R. Nizameev , Oleg G. Sinyashin","doi":"10.1016/j.cplett.2025.142562","DOIUrl":"10.1016/j.cplett.2025.142562","url":null,"abstract":"<div><div>The objective of the presented study is to investigate the magnetic properties of sodium pectate nickel complexes carbonized according to specified protocols. Experimental data on the effect of synthesis conditions, carbonization protocol and obtained stabilizing matrices on the magnetic characteristics of the decomposition products were obtained using the methods of a vibration magnetometer, X-ray diffraction, electrochemistry and electron magnetic resonance. Samples carbonized up to 280 °C are typical representatives of paramagnets, 800 °C – ferromagnets in a pure metallic crystalline phase, and 550 °C - ferromagnetic nanoparticles, mainly associated with sodium carbonate.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142562"},"PeriodicalIF":3.1,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691821","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 : 2025-11-25DOI: 10.1016/j.cplett.2025.142561
Kun Bu , Jian-Tao Wang
Carbon can form enormous amount of allotropes benefiting from its ability to form , , and hybridized carbon–carbon bonds. The most well-known experimentally synthesized examples include the zero-dimensional fullerene, one-dimensional carbon nanotubes, and two-dimensional graphene. The carbon nanotubes, especially the single wall nanotubes are often used as the building blocks for the exploration of new carbon allotropes. In this work, we report by ab initio calculations a systematical study on polymerized single wall carbon nanotubes (), termed as CNT(4,0), and CNT(8,0) carbon, which are originally proposed by Lian and Wang (2014). The two carbon allotropes are both energetically and mechanically stable, their dynamical stabilities have been confirmed using phonon spectrum calculations and their thermal stabilities up to 600 K have been checked with ab initio molecular dynamics simulations. Despite their same space group symmetries, their electronic properties are distinct: CNT(4,0) is a metallic carbon phase, while CNT(8,0) is a semiconductor, showing a metal–insulator transition with the increasing of . Then we have provided an explanation of their distinct electronic properties from a real space crystalline perspective. Our work has provided in-depth understandings on the physical properties of these polymerized carbon nanotubes, and also forward a solid step towards the understanding of electronic properties from the real space crystalline perspective.
{"title":"Ab initio study on energetic, dynamical stabilities and metal–insulator transition of polymerized CNT(4,0) and CNT(8,0) carbon allotropes","authors":"Kun Bu , Jian-Tao Wang","doi":"10.1016/j.cplett.2025.142561","DOIUrl":"10.1016/j.cplett.2025.142561","url":null,"abstract":"<div><div>Carbon can form enormous amount of allotropes benefiting from its ability to form <span><math><mrow><mi>s</mi><mi>p</mi></mrow></math></span>, <span><math><mrow><mi>s</mi><msup><mrow><mi>p</mi></mrow><mrow><mn>2</mn></mrow></msup></mrow></math></span>, and <span><math><mrow><mi>s</mi><msup><mrow><mi>p</mi></mrow><mrow><mn>3</mn></mrow></msup></mrow></math></span> hybridized carbon–carbon bonds. The most well-known experimentally synthesized examples include the zero-dimensional fullerene, one-dimensional carbon nanotubes, and two-dimensional graphene. The carbon nanotubes, especially the single wall nanotubes are often used as the building blocks for the exploration of new carbon allotropes. In this work, we report by <em>ab initio</em> calculations a systematical study on polymerized <span><math><mrow><mo>(</mo><msup><mrow><mn>2</mn></mrow><mrow><mi>n</mi></mrow></msup><mo>,</mo><mn>0</mn><mo>)</mo></mrow></math></span> single wall carbon nanotubes (<span><math><mrow><mi>n</mi><mo>=</mo><mn>2</mn><mo>,</mo><mn>3</mn></mrow></math></span>), termed as CNT(4,0), and CNT(8,0) carbon, which are originally proposed by Lian and Wang (2014). The two carbon allotropes are both energetically and mechanically stable, their dynamical stabilities have been confirmed using phonon spectrum calculations and their thermal stabilities up to 600 K have been checked with <em>ab initio</em> molecular dynamics simulations. Despite their same space group symmetries, their electronic properties are distinct: CNT(4,0) is a metallic carbon phase, while CNT(8,0) is a semiconductor, showing a <em>metal–insulator transition</em> with the increasing of <span><math><mi>n</mi></math></span>. Then we have provided an explanation of their distinct electronic properties from a <em>real space crystalline perspective.</em> Our work has provided in-depth understandings on the physical properties of these polymerized carbon nanotubes, and also forward a solid step towards the understanding of electronic properties from the <em>real space crystalline perspective.</em></div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142561"},"PeriodicalIF":3.1,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145600425","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 : 2025-11-25DOI: 10.1016/j.cplett.2025.142558
Kazumasa Okamoto , Yusa Muroya , Takahiro Kozawa
{"title":"Formation of radical cations of para-substituted polystyrenes in dichloroethane by electron beam pulse irradiation","authors":"Kazumasa Okamoto , Yusa Muroya , Takahiro Kozawa","doi":"10.1016/j.cplett.2025.142558","DOIUrl":"10.1016/j.cplett.2025.142558","url":null,"abstract":"","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142558"},"PeriodicalIF":3.1,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145623060","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 : 2025-11-25DOI: 10.1016/j.cplett.2025.142556
Simón Roa
Wide-spectrum or multimodal Surface-Enhanced Raman Spectroscopy (SERS)-based sensing platforms have been a recurrent goal to reduce fabrication costs and material/time consumption. In this work, we report a numerical analysis of the Electric Near-Field Enhancement (ENFE) for hypothetical 2D photonic crystals based on nano-gapped arrays of square Ag nanodisks. Results show highly stable ENFEs about of 104 for thicknesses of 70–100 [nm] over the considered spectral range (400–800 [nm]). Our research provides the first paradigm and relevant insights into efficient multimodal SERS performance, which is essential for the development of wide-spectrum SERS platforms for different analytical-sensing purposes.
{"title":"Electric near-field enhancement in nano-gapped Ag photonic crystals: a novel paradigm for multimodal SERS in visible and near-infrared range","authors":"Simón Roa","doi":"10.1016/j.cplett.2025.142556","DOIUrl":"10.1016/j.cplett.2025.142556","url":null,"abstract":"<div><div>Wide-spectrum or multimodal Surface-Enhanced Raman Spectroscopy (SERS)-based sensing platforms have been a recurrent goal to reduce fabrication costs and material/time consumption. In this work, we report a numerical analysis of the Electric Near-Field Enhancement (ENFE) for hypothetical 2D photonic crystals based on nano-gapped arrays of square Ag nanodisks. Results show highly stable ENFEs about of 10<sup>4</sup> for thicknesses of 70–100 [nm] over the considered spectral range (400–800 [nm]). Our research provides the first paradigm and relevant insights into efficient multimodal SERS performance, which is essential for the development of wide-spectrum SERS platforms for different analytical-sensing purposes.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142556"},"PeriodicalIF":3.1,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145622963","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 : 2025-11-25DOI: 10.1016/j.cplett.2025.142557
Chui-Zheng Sun, Lin-Yuan Chen, Ten-Ming Wu
The local structure similarity was used to compare local structures of solid-like atoms in liquid Ga with four crystalline counterparts, where liquids were generated by AIMD simulations. The solid-like atoms had partial resemblances in local structure to each crystal but more similar as β-Ga than the other threes. As a merge together of two solid-like atoms characterized by fourfold orientational symmetry and high resemblances to β-Ga, the solid-like atoms and their common neighbors had a possibility to form 2D-rhombic units proposed as a cause for the high-momentum shoulder in the static structure factor of liquid Ga near the melting point.
{"title":"Analysis of local structure similarity for liquid gallium near the melting point: partial resemblances to crystalline structures","authors":"Chui-Zheng Sun, Lin-Yuan Chen, Ten-Ming Wu","doi":"10.1016/j.cplett.2025.142557","DOIUrl":"10.1016/j.cplett.2025.142557","url":null,"abstract":"<div><div>The local structure similarity was used to compare local structures of solid-like atoms in liquid Ga with four crystalline counterparts, where liquids were generated by <em>AIMD</em> simulations. The solid-like atoms had partial resemblances in local structure to each crystal but more similar as β-Ga than the other threes. As a merge together of two solid-like atoms characterized by fourfold orientational symmetry and high resemblances to β-Ga, the solid-like atoms and their common neighbors had a possibility to form 2D-rhombic units proposed as a cause for the high-momentum shoulder in the static structure factor of liquid Ga near the melting point.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142557"},"PeriodicalIF":3.1,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692406","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 : 2025-11-21DOI: 10.1016/j.cplett.2025.142542
Qixuan Du, Yang Li, Xuedong Gong, Xiaowei Wu, Hua Qian
A first-principles study was performed to explore the effect of pressure on nitrogen-rich energetic crystal 2-amino-5-azidotetrazole. The results reveal that hydrogen transferring is responsible for its possible initial decomposition under high pressure. Pressure progressively narrows band gap and boost the ability of electron transitions. Pressure induces the structural reorganization of hydrogen bond network. Pressure could increase the rigidity, which results in uneven stress distribution, thereby promoting the formation of hot spots. All IR peaks move towards high-frequency region, except for the stretching mode of NH bonds in -NH2. Our findings provide theoretical support for the safe use of energetic materials.
{"title":"Pressure-induced possible initial decomposition via hydrogen transferring for nitrogen-rich energetic crystal 2-amino-5-azidotetrazole: A first-principles study","authors":"Qixuan Du, Yang Li, Xuedong Gong, Xiaowei Wu, Hua Qian","doi":"10.1016/j.cplett.2025.142542","DOIUrl":"10.1016/j.cplett.2025.142542","url":null,"abstract":"<div><div>A first-principles study was performed to explore the effect of pressure on nitrogen-rich energetic crystal 2-amino-5-azidotetrazole. The results reveal that hydrogen transferring is responsible for its possible initial decomposition under high pressure. Pressure progressively narrows band gap and boost the ability of electron transitions. Pressure induces the structural reorganization of hydrogen bond network. Pressure could increase the rigidity, which results in uneven stress distribution, thereby promoting the formation of hot spots. All IR peaks move towards high-frequency region, except for the stretching mode of N<img>H bonds in -NH<sub>2</sub>. Our findings provide theoretical support for the safe use of energetic materials.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142542"},"PeriodicalIF":3.1,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621151","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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