Chemical Physics最新文献_第9页

Investigation of the structural properties and electron collision excitation dynamics of endohedrally confined atoms 内腔约束原子的结构性质及电子碰撞激发动力学研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-12 DOI: 10.1016/j.chemphys.2025.112836

Zhanbin Chen

{"title":"Investigation of the structural properties and electron collision excitation dynamics of endohedrally confined atoms","authors":"Zhanbin Chen","doi":"10.1016/j.chemphys.2025.112836","DOIUrl":"10.1016/j.chemphys.2025.112836","url":null,"abstract":"<div><div>This manuscript is dedicated to study the structural properties and electron collision excitation dynamics of endohedrally confined atoms. For this purpose, a fully relativistic approach is proposed, implemented within the framework of relativistic configuration interaction. The approach incorporates the Dirac equation with a new central potential, offering solutions that include both continuous and bound state wave functions. A power exponential potential, which serves as a confining potential for a cage with flexible shell boundaries, is used to model the spherically symmetric barrier. The feature of this potential is that the shape of the potential can be continuously modified from a square well type to a Gaussian type by adjusting a single parameter. The electron collision dynamics process is determined by the relativistic distorted wave method. As a test case, the present model is employed to provide predictions of the energies, transition rates, total and magnetic sublevel electron collision excitation cross sections, and polarization properties of photons emitted from an endohedrally confined hydrogen atom by the <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>60</mn></mrow></msub></math></span> fullerene. The dramatic changes in these parameters due to the character of the cage are discussed. A comparison of our numerical results with other available results is made. The current work is not only important in the field of atomic physics, but is also useful in the fields of materials science, quantum information, and nanochemistry.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112836"},"PeriodicalIF":2.0,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144614646","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}

引用次数: 0

Strain regulation of TiS2/WS2 heterojunction and its performance as electrode material for Mg-ion battery in sports engineering: A DFT study 运动工程中TiS2/WS2异质结应变调节及其作为镁离子电池电极材料性能的DFT研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-11 DOI: 10.1016/j.chemphys.2025.112858

Dian Yu, Chunyan Qiu

{"title":"Strain regulation of TiS2/WS2 heterojunction and its performance as electrode material for Mg-ion battery in sports engineering: A DFT study","authors":"Dian Yu, Chunyan Qiu","doi":"10.1016/j.chemphys.2025.112858","DOIUrl":"10.1016/j.chemphys.2025.112858","url":null,"abstract":"<div><div>The rapid development of smart sports engineering has led to a significant increase in global demand for wearable sensing and energy storage solutions. This study presents the construction of a TiS<sub>2</sub>/WS<sub>2</sub> heterojunction and employs first-principles methodologies to manipulate its electronic properties through the application of vertical strain, biaxial strain, shear strain, and electric fields. In addition, its performance as an anode material for magnesium ion batteries was also studied. The findings indicate that the TiS<sub>2</sub>/WS<sub>2</sub> heterojunction demonstrates commendable stability and carrier mobility. Notably, the bandgap of the heterojunction is smaller than that of individual monolayers of TiS<sub>2</sub> and WS<sub>2</sub>, thereby facilitating enhanced charge transport. Furthermore, both strain and electric fields can systematically modulate the electronic characteristics of the TiS<sub>2</sub>/WS<sub>2</sub> heterojunction. For Mg ions, the corresponding maximum theoretical storage capacity of TiS<sub>2</sub>/WS<sub>2</sub> is 830.24 mAh/g. These research outcomes offer valuable insights for the advancement of wearable device materials.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112858"},"PeriodicalIF":2.0,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144614640","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}

引用次数: 0

Exploring Ti-decorated boron phosphide monolayer with chemical modification for efficient hydrogen storage: a DFT and AIMD study 化学修饰的钛修饰磷化硼单层高效储氢：DFT和AIMD研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-11 DOI: 10.1016/j.chemphys.2025.112853

H. Bimgdi, Y. Kaddar, Z. Mansouri, A. El Kenz, A. Benyoussef

{"title":"Exploring Ti-decorated boron phosphide monolayer with chemical modification for efficient hydrogen storage: a DFT and AIMD study","authors":"H. Bimgdi, Y. Kaddar, Z. Mansouri, A. El Kenz, A. Benyoussef","doi":"10.1016/j.chemphys.2025.112853","DOIUrl":"10.1016/j.chemphys.2025.112853","url":null,"abstract":"<div><div>Hydrogen is widely recognized as a promising clean energy carrier. However, the development of efficient, stable, and reversible storage materials remains a significant challenge. In this study, first-principles calculations are employed to explore the structural, energetic, and electronic properties of defect-engineered boron phosphide (BP) monolayers for hydrogen storage. Among the systems investigated, the boron–phosphorus–aluminum defect structure (SVBPAl) demonstrated the highest thermal stability and strongest adsorption behavior, as confirmed by AIMD simulations and binding energy analysis. To enhance hydrogen uptake, SVBPAl was functionalized with various metals (X = Ti, Mg, Ca, Li, Na). The binding energies exceeded the bulk cohesive energies, ensuring stable anchoring and preventing clustering. Notably, the 2Ti-decorated SVBPAl system reversibly adsorbed up to 20H₂ molecules, with adsorption energies between (−0.2 and − 0.6 eV per H₂) and a gravimetric capacity of 7.61 wt%. NEB and desorption temperature confirmed reversible hydrogen release, highlighting SVBPAl-based systems as promising storage candidates.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112853"},"PeriodicalIF":2.0,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144634143","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}

引用次数: 0

DFT study of the influence of Chalcogen substitution on the structural, mechanical, thermodynamic, magnetic, and electronic properties of Ag₃FeX₄ (X = S, Se, Te) 硫取代对Ag₃FeX₄（X = S, Se, Te）结构、力学、热力学、磁性和电子性能影响的DFT研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-11 DOI: 10.1016/j.chemphys.2025.112857

Abdalla Obeidat, Saleh Abu-Rajouh, Mohammad-Khair Qaseer

{"title":"DFT study of the influence of Chalcogen substitution on the structural, mechanical, thermodynamic, magnetic, and electronic properties of Ag₃FeX₄ (X = S, Se, Te)","authors":"Abdalla Obeidat, Saleh Abu-Rajouh, Mohammad-Khair Qaseer","doi":"10.1016/j.chemphys.2025.112857","DOIUrl":"10.1016/j.chemphys.2025.112857","url":null,"abstract":"<div><div>We investigated the structural, mechanical, and electronic properties of Ag₃FeX₄ (X = S, Se, Te) chalcogenides using density functional theory with PBE and PBE + U functionals. The compounds crystallize in a cubic P-43 m structure, showing systematic lattice expansion from 5.975 Å (S) to 6.423 Å (Te). Cohesive energy calculations reveal Ag₃FeS₄ as the most stable, with superior mechanical properties (bulk modulus = 22.87 GPa, shear modulus = 6.99 GPa), while Ag₃FeTe₄ exhibits greater ductility. Phonon dispersion confirms dynamical stability, with Debye temperatures decreasing from 149.3 K to 91.3 K, correlating with thermal conductivity variations. Magnetic properties demonstrate ferromagnetic ordering (∼3 μB) dominated by Fe 3d states, preserved under Hubbard U corrections. Electronic structure analysis shows metallic conductivity arising from Fe 3d-chalcogen p hybridization, unaffected by U corrections. The combination of metallic behavior, mechanical anisotropy, and thermal stability suggests potential applications in spintronics and thermoelectrics.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112857"},"PeriodicalIF":2.0,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144631372","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}

引用次数: 0

Global potential energy surface for the ground state of H2O− and dynamics studies of the O− + H2 → H + OH− reaction H2O−基态的全局势能面及O−+ H2→H + OH−反应的动力学研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-10 DOI: 10.1016/j.chemphys.2025.112850

Limei Xu, Yanli Wang, Wentao Li

引用次数: 0

Decomposition mechanism of isoprenoid p-cymene during supercritical water gasification by ReaxFF simulation ReaxFF模拟超临界水气化过程中类异戊二烯对伞花烃的分解机理

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-08 DOI: 10.1016/j.chemphys.2025.112845

Yutong Wang , Shan Hua , Junhao Guo , Xi Chen , Yajie Tian , Kangjun Wang

{"title":"Decomposition mechanism of isoprenoid p-cymene during supercritical water gasification by ReaxFF simulation","authors":"Yutong Wang , Shan Hua , Junhao Guo , Xi Chen , Yajie Tian , Kangjun Wang","doi":"10.1016/j.chemphys.2025.112845","DOIUrl":"10.1016/j.chemphys.2025.112845","url":null,"abstract":"<div><div>Isoprenoid <em>p</em>-cymene exhibits severe coking tendency during pyrolysis, restricting its conversion efficiency when served as biofuels. However, this is expected to be mitigated through supercritical water gasification (SCWG), a clean and sustainable conversion technology. In this study, ReaxFF simulations are employed to investigate the SCWG process of <em>p</em>-cymene at 2800 K. Due to the participation of H<sub>2</sub>O, H-abstractions occur more frequently in the initial decomposition. Subsequent reactions of H<sub>2</sub>O with generated C<sub>10</sub>H<sub>19</sub>, C<sub>9</sub>H<sub>17</sub>, and C<sub>7</sub>H<sub>13</sub> radicals, thereby effectively inhibit coke formation by decomposing those existing coking precursors and preventing their further chain-transfer reactions. Meanwhile, Species-dependent analysis on generation channels of CO and H<sub>2</sub> suggest that reactions involving H<sub>2</sub>O also actively promote the conversion of less reactive C in the aromatic structure. This computational study could deepen the understanding of decomposition of aromatic isoprenoids during pyrolysis and SCWG process and offers potential solutions for enhancing the conversion efficiency of isoprenoid biofuels.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112845"},"PeriodicalIF":2.0,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144604851","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}

引用次数: 0

Exploring pressure induced innovations in the essential physical properties of niobium based perovskite oxides: A first principles analysis 探索压力诱导的铌基钙钛矿氧化物基本物理性质的创新：第一性原理分析

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-08 DOI: 10.1016/j.chemphys.2025.112855

Shahid Iqbal , Shafaat Hussain Mirza , Muhammad Adnan Samhi , Salah Knani , Amna Parveen

{"title":"Exploring pressure induced innovations in the essential physical properties of niobium based perovskite oxides: A first principles analysis","authors":"Shahid Iqbal , Shafaat Hussain Mirza , Muhammad Adnan Samhi , Salah Knani , Amna Parveen","doi":"10.1016/j.chemphys.2025.112855","DOIUrl":"10.1016/j.chemphys.2025.112855","url":null,"abstract":"<div><div>Perovskite oxides particularly ZNbO₃ (Z = Na, K), are promising candidates due to their tunable optoelectronic properties. Analysis of the electronic band structure reveals that both compounds exhibit indirect bandgaps, which expand from 1.284 eV to 1.830 eV for NaNbO<sub>3</sub> and from 1.489 eV to 1.814 eV for KNbO<sub>3</sub> as pressure rises from 0 to 50 GPa. Optical properties reveal notable absorption in the UV region, improved reflectivity peaks, and robust optical conductivity. Powder XRD patterns manifest peak shifts towards higher angles with rising pressure, showing the lattice compression and improved crystalline quality, notably in KNbO<sub>3</sub>. According to Pugh's and Poisson's ratio investigations, the materials exhibit anisotropic behavior and predominantly ductile characteristics. Thermodynamic properties of ZNbO<sub>3</sub> (Z = Na, K) are also evaluated to check these materials dynamical stability and appropriateness in thermal applications. As a result, the ZNbO<sub>3</sub> (Z = Na, K) perovskites exhibit suitability broadly tunable phosphor materials for energy-efficient white LED devices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112855"},"PeriodicalIF":2.0,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144595381","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}

引用次数: 0

Helical and antiparallel structures from truncated long-range interactions in water and dipolar spins 水和偶极自旋截断长程相互作用的螺旋和反平行结构

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-08 DOI: 10.1016/j.chemphys.2025.112854

Yoshiteru Yonetani

引用次数: 0

Studies on electrical properties of PLD grown BiFeO3 - based layered MFIS heterostructure device 基于BiFeO3的PLD生长层状MFIS异质结构器件的电学性能研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-07 DOI: 10.1016/j.chemphys.2025.112851

Akshay Panchasara , Urjitsinh Rathod , Sumana Hajra , Pruthaba Jadeja , Akshay Ranpariya , Savan Katba , Vanaraj Solanki , Mahesh Jivani , Ashish Ravalia

{"title":"Studies on electrical properties of PLD grown BiFeO3 - based layered MFIS heterostructure device","authors":"Akshay Panchasara , Urjitsinh Rathod , Sumana Hajra , Pruthaba Jadeja , Akshay Ranpariya , Savan Katba , Vanaraj Solanki , Mahesh Jivani , Ashish Ravalia","doi":"10.1016/j.chemphys.2025.112851","DOIUrl":"10.1016/j.chemphys.2025.112851","url":null,"abstract":"<div><div>The pulsed lase deposited layered based thin film heterostructured device have been fabricated in Ag (metal) / Ca doped BiFeO<sub>3</sub> (Ferroelectric) / SrTiO<sub>3</sub> (Insulator) / ZnO (Semiconductor) MFIS geometry on STO (100) single crystalline substrate. The X-ray diffraction measurement confirm the substrate-oriented growth of Ca doped BiFeO<sub>3</sub> and SrTiO<sub>3</sub> layer while growth of ZnO is in different geometry due to its different structure than substrate. Surface and microstructural characterization have been carried out using Atomic Force Microscopy measurements which indicates the homogenous grain growth of Ca doped BiFeO<sub>3</sub> and ZnO layer. Electrical properties of proposed Ca doped BiFeO<sub>3</sub> based MFIS heterostructure have been studied using frequency dependent dielectric, cyclic I-V behaviour (with and without UV illumination) and channel resistance measurements. To understand the electrical property of proposed device, various charge conduction mechanism has understood using the fitting of I-V data. In addition, role of Ca doped BiFeO<sub>3</sub> ferroelectric layer in the channel resistance is investigated.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112851"},"PeriodicalIF":2.0,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144634142","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}

引用次数: 0

HTS/FTIR investigations in the spectral range 4000–600 cm−1 and BET method of specific surface area of various montmorillonite clays modified by monocationic and dicationic imidazolium ionic liquids HTS/FTIR在4000 ~ 600 cm−1光谱范围内的研究和BET方法对不同蒙脱土的比表面积进行了单离子和双离子咪唑离子液体改性

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-07 DOI: 10.1016/j.chemphys.2025.112844

A. Ahmed , W.A.A. Ahmed , T. Moumene , El H. Belarbi , V. Baeten , S. Bresson

{"title":"HTS/FTIR investigations in the spectral range 4000–600 cm−1 and BET method of specific surface area of various montmorillonite clays modified by monocationic and dicationic imidazolium ionic liquids","authors":"A. Ahmed , W.A.A. Ahmed , T. Moumene , El H. Belarbi , V. Baeten , S. Bresson","doi":"10.1016/j.chemphys.2025.112844","DOIUrl":"10.1016/j.chemphys.2025.112844","url":null,"abstract":"<div><div>Three different types of montmorillonite, K10, KSF, and SWy-3, were analyzed using HTS/FTIR spectroscopy. The HTS/FTIR spectra revealed two spectral regions (3800–2600, 2000–1000 cm<sup>−1</sup>), highlighting the vibrational signatures that differentiate the three types of clays. The vibrational study of the three types of clays modified with two ionic liquids ([EMIM<sup>+</sup>][I<sup>−</sup>] monocationic ionic liquid and [M(CH₂)IM<sup>2+</sup>][2I<sup>−</sup>] dicationic ionic liquid) revealed several vibrational changes directly related to the presence of the ionic liquids in the clays. On one hand, the transition from monocationic to dicationic ionic liquids intercalated into the clay structure significantly affected the HTS/FTIR spectra. On the other hand, the HTS/FTIR spectra of SWy-3 show more significant vibrational changes than those of the other two clays after the intercalation of ionic liquids. To complement these results, a study of the specific surface area of these clays and these clays modified by the [M(CH₂)IM<sup>2+</sup>][2I<sup>−</sup>] dicationic ionic liquid using the BET method is presented.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112844"},"PeriodicalIF":2.0,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144654659","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}

引用次数: 0