Chemical Physics最新文献

{"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}

{"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,&nbsp;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 TiS₂/WS₂ 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 TiS₂/WS₂ heterojunction demonstrates commendable stability and carrier mobility. Notably, the bandgap of the heterojunction is smaller than that of individual monolayers of TiS₂ and WS₂, thereby facilitating enhanced charge transport. Furthermore, both strain and electric fields can systematically modulate the electronic characteristics of the TiS₂/WS₂ heterojunction. For Mg ions, the corresponding maximum theoretical storage capacity of TiS₂/WS₂ 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}

{"title":"Global potential energy surface for the ground state of H2O− and dynamics studies of the O− + H2 → H + OH− reaction","authors":"Limei Xu,&nbsp;Yanli Wang,&nbsp;Wentao Li","doi":"10.1016/j.chemphys.2025.112850","DOIUrl":"10.1016/j.chemphys.2025.112850","url":null,"abstract":"<div><div>A new potential energy surface (PES) of the ground state (1² <em>A</em>′) of H₂O⁻ system is constructed using permutation invariant polynomial neural network based on 22,983 <em>ab initio</em> energy points. To improve the quality of PES, the Davidson correction was considered in the calculations and the basis sets were extrapolated to the complete basis set limit. The spectroscopic constants of the diatoms were obtained from the new PES and compared with available experimental values. The results indicate that present values are in good agreement with experimental data. The topographical properties of the new PES are also examined in detail. To further test the accuracy of PES, the dynamics calculations of the O⁻ + H₂ → H + OH⁻ reaction are performed. The reaction probabilities, integral cross sections and rate constants are calculated and compared with available theoretical and experimental values in the collision energy range from 0.01 to 1.0 eV.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112850"},"PeriodicalIF":2.0,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144614645","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}

{"title":"Decomposition mechanism of isoprenoid p-cymene during supercritical water gasification by ReaxFF simulation","authors":"Yutong Wang ,&nbsp;Shan Hua ,&nbsp;Junhao Guo ,&nbsp;Xi Chen ,&nbsp;Yajie Tian ,&nbsp;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 H₂O, H-abstractions occur more frequently in the initial decomposition. Subsequent reactions of H₂O with generated C₁₀H₁₉, C₉H₁₇, and C₇H₁₃ 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 H₂ suggest that reactions involving H₂O 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}

{"title":"Helical and antiparallel structures from truncated long-range interactions in water and dipolar spins","authors":"Yoshiteru Yonetani","doi":"10.1016/j.chemphys.2025.112854","DOIUrl":"10.1016/j.chemphys.2025.112854","url":null,"abstract":"<div><div>It is known that dipolar systems such as water produce highly ordered layered structures when long-range dipolar interactions are truncated at a finite distance. However, many parts of this long-range phenomenon remain unsolved. Herein, we fundamentally explored this phenomenon using Monte Carlo simulations for dipolar spins and molecular dynamics simulations for water. The results show that the width of the layers does not depend on the system size but is determined by the cutoff length. At the same time, layer formation occurred even without periodic boundary conditions. These results suggest that layer formation is a consequence of cutoff rather than the periodic boundary conditions. We also found that water has a helical dipole distribution, whereas dipolar spin has an antiparallel distribution, with these two forms being energetically competing. Our findings on the relationship between long-range interactions and the resulting structures are expected to contribute to future explorations of structures with similar ordering in magnetic, dielectric, and soft materials.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112854"},"PeriodicalIF":2.0,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144604850","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}

{"title":"Exploring pressure induced innovations in the essential physical properties of niobium based perovskite oxides: A first principles analysis","authors":"Shahid Iqbal ,&nbsp;Shafaat Hussain Mirza ,&nbsp;Muhammad Adnan Samhi ,&nbsp;Salah Knani ,&nbsp;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 NaNbO₃ and from 1.489 eV to 1.814 eV for KNbO₃ 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 KNbO₃. According to Pugh's and Poisson's ratio investigations, the materials exhibit anisotropic behavior and predominantly ductile characteristics. Thermodynamic properties of ZNbO₃ (Z = Na, K) are also evaluated to check these materials dynamical stability and appropriateness in thermal applications. As a result, the ZNbO₃ (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}

{"title":"Scattering of N2 molecules from tungsten surfaces: crystallographic anisotropy effects in the energy exchanges","authors":"Maria Rutigliano ,&nbsp;Fernando Pirani","doi":"10.1016/j.chemphys.2025.112838","DOIUrl":"10.1016/j.chemphys.2025.112838","url":null,"abstract":"<div><div>Elastic and inelastic scattering of nitrogen molecules from tungsten surfaces is studied to understand how crystallographic anisotropy affects the dynamics of fundamental elementary processes involving energy exchange during the collisions that occur under a variety of conditions of applied interest. Gaseous nitrogen molecules, in well-defined low-lying roto-vibrational states and at low-medium collision energies, impinge on two different crystallographic planes of the W surface: (100) and (110). A recently proposed Potential Energy Surface, which accurately accounts for the long-range non-covalent interactions promoting physisorption, has been used in the simulations. It has been found that reflection from the two surface orientations occurs through both direct and indirect mechanisms, with the latter being dominant at low collision energies. The vibrational state of the molecules is preserved after interacting with the gas surface, while significant anisotropy is observed in the behavior of the rotational distributions of the scattered molecules.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112838"},"PeriodicalIF":2.0,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144595383","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}

{"title":"RbNbX₃ (X = cl, Br, I) lead-free halide perovskites: A DFT study of structural, elastic, electronic, and thermoelectric properties for energy applications","authors":"Blaha Lamia Farah ,&nbsp;Khatir Radja ,&nbsp;Ameri Ibrahim ,&nbsp;Kessairi Khadra ,&nbsp;Ameri Mohammed ,&nbsp;Y. Al-Douri","doi":"10.1016/j.chemphys.2025.112843","DOIUrl":"10.1016/j.chemphys.2025.112843","url":null,"abstract":"<div><div>The search for stable lead-free perovskites has gained significant attention as a promising solution to address the toxicity and instability challenges of lead-based counterparts. This investigation comprehensively examines rubidium-based cubic halide perovskites RbNbX₃ (X = Cl, Br, I) using first-principles calculations within the density functional theory framework. Through the full-potential linearized augmented-plane-wave (FP-LAPW) method implemented in WIEN2k, we systematically analyze the structural, elastic, mechanical, electronic, magnetic, and thermoelectric properties. Structural optimization via the Birch-Murnaghan equation of state confirms cubic symmetry with lattice parameters of 5.2049 Å, 5. 4918 Å and 5.8665 Å for RbNbX₃ (X = Cl, Br, I), respectively, and reveals a stable ferromagnetic ground state. Electronic structure calculations using the modified Becke-Johnson (mBJ) potential demonstrate semiconducting behavior with indirect band gaps of 1.023 eV (Cl), 0.866 eV (Br), and 0.710 eV (I), accompanied by a consistent total magnetic moment of ∼3 μB predominantly originating from Nb-4d orbitals. Densities of states are calculated to predict the interaction of orbitals of distinct atoms in the compounds. Mechanical stability is confirmed through elastic constant analysis, with RbNbCl₃ and RbNbBr₃ exhibiting brittle characteristics while RbNbI₃ shows ductile behavior based on Pugh's ratio evaluation. Thermoelectric analysis confirms that RbNbX₃ perovskites exhibit excellent potential for energy conversion applications, demonstrating peak ZT values of 0.99 (100<em>K</em>) for RbNbI₃, 0.86 (500 K) for RbNbBr₃, and 0.8 (900 K) for RbNbCl₃. These high figures of merit arise from their superior Seebeck coefficients (up to 2917 μV/K) and low thermal conductivity. All these findings establish RbNbX₃ perovskites as promising candidates for spintronic and other advanced energy technologies, all within an environmentally friendly framework.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112843"},"PeriodicalIF":2.0,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144595382","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}

{"title":"Reaction mechanism of methanol on 4H-SiC substrate surface: a density functional theory study","authors":"Jiayu Zhang,&nbsp;Jianlin Sun,&nbsp;Erchao Meng,&nbsp;Daoxin Su,&nbsp;Qianhao Chang","doi":"10.1016/j.chemphys.2025.112849","DOIUrl":"10.1016/j.chemphys.2025.112849","url":null,"abstract":"<div><div>In this study, density functional theory (DFT) methods were employed to systematically investigate the adsorption, dissociation, and subsequent reaction pathways of methanol molecules (CH₃OH) on the C-terminated surface and Si-terminated face of silicon carbide (SiC) cluster models. By optimizing geometric structures, tracing reaction pathways and transition states, analyzing electronic density of states, strong and weak interactions, and bond orders, the detailed reaction mechanisms of methanol molecules on different surfaces of SiC were revealed. The research found that methanol molecules undergo dissociative adsorption on both the Si-terminated surface and C-terminated surface of SiC, with two dissociative pathways existing due to variations in adsorption sites or external conditions. The Si-terminated surface is more reactive compared to the C-terminated surface. These findings provide atomistic insights into surface reactivity, guiding the design of non-aqueous slurries for efficient SiC chemical mechanical polishing (CMP).</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112849"},"PeriodicalIF":2.0,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580991","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}

{"title":"Layer dependent optical properties of γ-graphyne","authors":"Sajid Ali ,&nbsp;Basit Ali ,&nbsp;Sani Abdulkarim ,&nbsp;Mengtao Sun","doi":"10.1016/j.chemphys.2025.112847","DOIUrl":"10.1016/j.chemphys.2025.112847","url":null,"abstract":"<div><div>Stacking two-dimensional (2D) materials vertically provides a distinct platform for creating hybrid materials with adjustable properties. Based on this research study, density functional theory (DFT) was complemented by including van der Waals density function, where γ-graphyne and stacking structures (monolayer, bilayer, tri-layer and bulk forms) were systematically considered. According to our findings, AB stacking is more stable than AA-stacking, with an electrical bandgap that changes depending on the stacking configuration. We found a new two-dimensional (2D) carbon allotrope based on the AB-stacked configuration, which goes beyond conventional van der Waals (vdW) homogeneous stacking. The AB-stacked configuration represents a structurally optimized arrangement with distinct electronic characteristics compared to other stacking forms. Interestingly, tri-layer γ-graphyne can also be used to create various 2D carbon allotropes with unique carbon networks. We observed that bulk γ-graphyne exhibits either semiconductor or metallic behavior, depending on the stacking arrangement. Additionally, the interlayer vdW interactions cause a redshift in the optical absorption peaks for bulk γ-graphyne compared to the monolayer, with notable differences in the spectra for various stacking configurations below 1 eV. These results highlight few-layer γ-graphyne's encouraging potential for developing carbon-based nanoelectronics. Additionally, this introduces a novel approach for designing new two-dimensional carbon allotropes by vertically stacking graphyne with acetylene linkages.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112847"},"PeriodicalIF":2.0,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144569741","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}