Chemical Physics最新文献

{"title":"Theoretically explore XRD analysis and multi-functional properties of Ruddlesden popper phase family member Sr2XO4 (X = Ce, Hf, Ti and Zr) for photovoltaic applications","authors":"Ahmad Hussain ,&nbsp;Hasnat Ahmad ,&nbsp;Nawishta Jabeen ,&nbsp;Sumaira Zafar ,&nbsp;Irfan Haider ,&nbsp;Adel Qlayel Alkhedaide","doi":"10.1016/j.chemphys.2025.112834","DOIUrl":"10.1016/j.chemphys.2025.112834","url":null,"abstract":"<div><div>In the present study, a comprehensive theoretical investigation is carried out on the optical, mechanical, structural, thermodynamic, elastic, and electronic properties of the Ruddlesden–Popper phase Sr₂XO₄, (X = Ce, Hf, Ti, and Zr) compounds. The calculations are performed using the Generalized Gradient Approximation (GGA) in conjunction with the Perdew–Burke–Ernzerhof (PBE) functional. The computed electronic band structures reveal that these compounds exhibit either direct or indirect band gaps within the range of 1.575 to 3.083 eV, classifying them as semiconductors and indicating their strong potential for photovoltaic applications. The X-ray diffraction (XRD) analysis shows distinct diffraction peaks of varying intensities across the 2θ range of 5° to 50°, confirming the crystalline nature of the compounds. Furthermore, thermodynamic properties are analyzed using Density Functional Perturbation Theory (DFPT) and the calculated zero-point energies for the respective compounds are 0.6167 eV, 0.7310 eV, 0.7135 eV, and 0.6692 eV. The optical properties such as optical conductivity (∼5.5 fs⁻¹), dielectric constant (ranging from 5 to 7), absorption coefficient (on the order of 10⁵ cm⁻¹), and refractive index (ranging between 2 and 3) are notably high in the visible and near-ultraviolet regions, reinforcing their suitability for optoelectronic and photonic applications. Mechanical property analysis confirms their ductile nature, further validating their applicability in flexible electronic devices. Overall, this study highlights the multifunctional characteristics of Sr₂XO₄ compounds and recommends them for next-generation photovoltaic applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112834"},"PeriodicalIF":2.0,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535069","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":"The role of proton configurations in the absorption characteristics of trefoil-shaped Salicylaldehyde Azine derivatives: The electronic structure calculation analysis.","authors":"Akinori Fukuhima ,&nbsp;Masafumi Nishide ,&nbsp;Masaya Naito","doi":"10.1016/j.chemphys.2025.112825","DOIUrl":"10.1016/j.chemphys.2025.112825","url":null,"abstract":"<div><div>In this study, we investigated the influence of proton configurations and molecular symmetry on the stability and absorption characteristics of trefoil-shaped salicylaldehyde azine derivatives synthesized by Naito et al.<em>.</em> Our energy comparisons revealed that the most stable proton configurations differ significantly between the ground and <em>S</em>₁ excited states. While the most stable ground-state structure did not exhibit absorption peaks in the experimentally observed region above 400 nm, the optimized stable configurations in the <em>S</em>₁ excited state did show prominent spectral features at these longer wavelengths. Further analysis of activation energies indicated that the structural transition between these configurations is energetically feasible in the <em>S</em>₁ excited state, suggesting facile proton rearrangements upon excitation. Classical molecular dynamics simulations demonstrated that structural distortions induced by thermal fluctuations also result in significant absorption at wavelengths beyond 400 nm. Additionally, solvent effects were found to induce a red shift in absorption spectra, although this influence was relatively minor compared to that arising from structural distortions. Changes in molecular symmetry were found to have only a negligible effect on spectral properties. These findings suggest that proton rearrangement and structural relaxation play critical roles in generating absorption at longer wavelengths.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112825"},"PeriodicalIF":2.0,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535068","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":"Construction of efficient red and near-infrared thermally activated delayed fluorescence molecules via donor engineering strategy: A theoretical perspective","authors":"Xin Zhao ,&nbsp;Jianzhong Fan ,&nbsp;Songsong Liu ,&nbsp;Wei Hu ,&nbsp;Yuanyuan Xu","doi":"10.1016/j.chemphys.2025.112829","DOIUrl":"10.1016/j.chemphys.2025.112829","url":null,"abstract":"<div><div>The excited state properties and energy consumption process of donor-acceptor-donor (D-A<img>D) type red and NIR TADF molecules are theoretically studied based on density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations coupled with the thermal vibration correlation function (TVCF) method. Through investigating the photophysical properties of two reported molecules, the experimental measurements are reasonable explained. Moreover, by employing donor engineering strategy, seven novel TADF molecules are theoretically proposed. Results indicate that small energy gaps and large spin-orbit coupling (SOC) constants between the singlet and triplet excited states are obtained, which are associated with their frontier molecular orbital properties. Consequently, remarkable reverse intersystem crossing (RISC) process and emission process are obtained, efficient red/NIR TADF features are achieved. Our work reveals the relationships between molecular structures and luminescence properties, providing valuable insights to facilitate the development of new efficient red and NIR TADF emitters.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112829"},"PeriodicalIF":2.0,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144501313","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":"Poly(benzyl acrylate) structural and thermodynamic properties in imidazolium-based ionic liquids: A molecular dynamics simulations study","authors":"Srivats J,&nbsp;Chaitanya Dharmendrakumar Gandhi,&nbsp;Praveenkumar Sappidi","doi":"10.1016/j.chemphys.2025.112828","DOIUrl":"10.1016/j.chemphys.2025.112828","url":null,"abstract":"<div><div>Molecular dynamics simulations were performed to investigate the structural and thermodynamic properties of poly(benzyl acrylate) (PBA) in eight imidazolium-based ionic liquids (ILs), each sharing a common cation, 1-ethyl-3-methylimidazolium ([EMIM]⁺), and different in anions chemistry: acetate [OAc]⁻, benzoate [Bz]⁻, bis(trifluoromethane)sulfonimide [NTf₂]⁻, tetrafluoroborate [BF₄]⁻, formate [FRM]⁻, methyl Sulfate [MeSO₄]⁻, nitrate [NO₃]⁻ and hexafluorophosphate [PF₆]⁻. The results demonstrate that both the size and chemical nature of the anions influence the conformation and solvation environment of the PBA chain. In particular, larger or more strongly interacting anions promote polymer swelling, as confirmed by an increase in radius of gyration and end-to-end distance relative to water. Swelling ratios, calculated with respect to water, provide quantitative evidence of anion-specific structural perturbations. The results are further quantified by using the radial distribution functions (RDFs), reduced density gradient (RDG) calculations, and solvent accessible surface area (SASA). The solvation enthalpy (<em>ΔH</em>_{<em>solv</em>}) and excess molar volume (<em>V</em>_<em>E</em>^<em>m</em>) of the PBA chain are in accordance with structural changes. Overall, these results provide the effect of IL combinations on the solvation and structural behaviour of the PBA, offering insights relevant for polymer design and IL-based processing.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112828"},"PeriodicalIF":2.0,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144524317","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":"Theoretical investigation on low-temperature decomposition kinetics of hdroperoxymethyl formate with multistructural torsional anharmonicity","authors":"Yaozong Duan ,&nbsp;Fashe Li ,&nbsp;Hua Wang","doi":"10.1016/j.chemphys.2025.112830","DOIUrl":"10.1016/j.chemphys.2025.112830","url":null,"abstract":"<div><div>Hydroperoxymethyl formate (HPMF) is an important oxidation intermediate produced during the low-temperature oxidation of dimethyl ether (DME), as its destruction pathways influence not only the low-temperature reactivity but also the formation of acid species. We theoretically studied both the Korcek and conventional decomposition reactions of HPMF via high-level quantum chemical calculation methods. The temperature-dependent rate coefficients were calculated using multistructural transition state theory with small curvature tunneling correction. Kinetic modeling results show that the Korcek decomposition mechanism plays a negligible role on the formation of formic acid but contributes to the formation of carbonic acid.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112830"},"PeriodicalIF":2.0,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144524316","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":"Interband multilevel transitions in ZnO/MgZnO asymmetric double quantum wells","authors":"Zhuo Gu ,&nbsp;Hanzhao Tang ,&nbsp;Xiaojuan Zhou","doi":"10.1016/j.chemphys.2025.112820","DOIUrl":"10.1016/j.chemphys.2025.112820","url":null,"abstract":"<div><div>In this paper, we report a theoretical study on electron interband transitions in ZnO/MgZnO asymmetric double quantum wells under external electric and magnetic fields, using the effective mass approximation to calculate eigenenergies and wave functions of electrons, heavy holes, and light holes. The first-order linear and third-order nonlinear optical absorption coefficients and refractive index changes during multilevel transitions are analyzed in detail, revealing that the optical behavior of the system is significantly modulated by both the electric field (orientation and intensity) and magnetic field (magnitude). Specifically, optical parameters associated with the ground state (E1) and first excited state (E2) of electrons exhibit opposite trends under forward/reverse electric fields: positive fields suppress E1 related transitions (e.g., a 99.73% decrease in the absorption from the heavy hole ground state to the electron ground state) but enhance E2 related transitions, while negative fields show the reverse behavior. Heavy hole transitions dominate the optical response due to their more localized wave functions, outperforming light hole transitions in absorption intensity. Under magnetic fields (up to 20T), quantum confinement is enhanced, leading to slight increases (2.38%–8.33%) in optical absorption peaks for E1-related transitions and decreases (<span><math><mo>∼</mo></math></span>28%) for E2-related transitions, though the overall impact is weaker than that of electric fields. These findings provide theoretical insights for optimizing the optoelectronic properties of ZnO-based materials in ultraviolet detectors and optical modulators.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112820"},"PeriodicalIF":2.0,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144514378","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":"Unveiling the potential of two morphological Ni0.85Se nanostructures as cathode materials for rechargeable magnesium batteries","authors":"Kenan Sun ,&nbsp;Yafei Huang ,&nbsp;Yang Cong ,&nbsp;Xugeng Guo","doi":"10.1016/j.chemphys.2025.112826","DOIUrl":"10.1016/j.chemphys.2025.112826","url":null,"abstract":"<div><div>In this work, two different types of Ni_0.85Se nanostructures (A-Ni_0.85Se and B-Ni_0.85Se) were prepared by a simple solvothermal strategy using hydrazine hydrate and sodium borohydride as reductants, respectively, and then applied as the cathode materials for rechargeable magnesium batteries (RMBs). Compared to the B-Ni_0.85Se nanocrystals, the A-Ni_0.85Se cathode with the nanosheet structure shows higher initial discharge specific capacity of 338.0 mAh g⁻¹ at 50 mA g⁻¹, higher reversible specific capacity of 124.1 mAh g⁻¹ after 100 cycles at 50 mA g⁻¹, better rate capacity of 80.6 mAh g⁻¹ at 250 mA g⁻¹, and better cycling performance over 500 cycles. Such a performance enhancement is ascribed to the unique sheet-like nanostructure of A-Ni_0.85Se, providing more convenient diffusion pathways for Mg²⁺ ions. Furthermore, the Mg-storage mechanism was also proposed. This study unveils the potential of Ni_0.85Se nanostructures with different morphologies as the cathode materials of RMBs.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112826"},"PeriodicalIF":2.0,"publicationDate":"2025-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144364757","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":"The photocatalysis application of a new carbon nitrogen material and atomic doping to improve photocatalytic efficiency","authors":"Xiangyang Tan ,&nbsp;Yiyang Ma ,&nbsp;Keyuan Wang ,&nbsp;Maoye Yin ,&nbsp;Dong Fan ,&nbsp;Zhihao Wang ,&nbsp;Haiquan Hu ,&nbsp;Zhaogang Nie ,&nbsp;Feng Guo ,&nbsp;Zhenbao Feng ,&nbsp;Jun Li ,&nbsp;Liqun Yu ,&nbsp;Tongqun Zhang ,&nbsp;Fei Wang ,&nbsp;Hengshuai Li","doi":"10.1016/j.chemphys.2025.112824","DOIUrl":"10.1016/j.chemphys.2025.112824","url":null,"abstract":"<div><div>We designed a new type of two-dimensional graphene-like carbon nitride material, g-C₇N₅H. Through first-principles calculations, the stability, electronic structure, optical properties, and photocatalytic performance of g-C₇N₅H were deeply explored. After confirming its good thermal stability through Ab initio molecular dynamics simulation, the band structure was calculated using PBE and the more accurate HSE06 hybrid functional method. The band gap width of this material is 3.41 eV under the HSE06 method, which may lead to limited photocatalytic activity. Further calculations of the band edge potential and light absorption spectrum showed that although g-C₇N₅H has the basic conditions for photocatalysis, its narrow light absorption range restricts the catalytic efficiency. By innovatively introducing the strategy of doping boron/phosphorus atoms at different sites, the band gap of the material was successfully reduced, and the visible light absorption boundary and intensity were expanded. This work not only reveals the potential application of two-dimensional graphene-like materials in photocatalysis but also opens up a new way to develop efficient solar energy conversion devices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112824"},"PeriodicalIF":2.0,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144491953","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":"DFT investigation on electronic properties of the first principle three models of titanium-zirconium nanoclusters doped with two molecules of gallium-arsenic","authors":"Iman Nahudh Luaibi ,&nbsp;Abbas Shwya Alwan","doi":"10.1016/j.chemphys.2025.112821","DOIUrl":"10.1016/j.chemphys.2025.112821","url":null,"abstract":"<div><div>Materials science enhances the properties of metallic systems by combining components to create intermetallic compounds and alloys. Metallic alloy nanoclusters and doped metallic alloy nanoclusters hold potential applications in electronics, engineering, catalysis, and medicine. This study, examines three models of titanium‑zirconium nanoclusters, denoted as Ti_nZr_n (n = number of atoms) were doped with two molecules of gallium‑arsenic for each model. The constructed models include <strong>Ti</strong>_{<strong>5</strong>}<strong>Zr</strong>_{<strong>4</strong>}, <strong>Ti</strong>_{<strong>4</strong>}<strong>Zr</strong>_{<strong>6</strong>}, <strong>Ti</strong>_{<strong>6</strong>}<strong>Zr</strong>_{<strong>9</strong>}, <strong>Ti</strong>_{<strong>5</strong>}<strong>Zr</strong>_{<strong>4</strong>}<strong>Ga</strong>_{<strong>2</strong>}<strong>As</strong>_{<strong>2</strong>}, <strong>Ti</strong>_{<strong>4</strong>}<strong>Zr</strong>_{<strong>6</strong>}<strong>Ga</strong>_{<strong>2</strong>}<strong>As</strong>_{<strong>2</strong>}, and <strong>Ti</strong>_{<strong>6</strong>}<strong>Zr</strong>_{<strong>9</strong>}<strong>Ga</strong>_{<strong>2</strong>}<strong>As</strong>_{<strong>2</strong>} utilizing Gaussian 09, DFT calculations, and B3PW-91 with LanL2DZ basis sets for each model. The study investigates the ionization potential (IP), electron affinity (EA), dipole moment (DM), molecular hardness (η), energy gap (Eg), softness (S), electronic charge (∆Nmax), binding energy (BE), IR and Raman activity of these nanoclusters. The results confirm the stability of nanoclusters. In <strong>conclusion</strong>, developing alloys that transition from nonconductive to semiconductive enhances it applications. The electronic devices including transistors, detectors, sensors, solar cells, integrated circuits and processors, optical devices, and high dielectric constant materials, which are particularly advantageous in manufacturing capacitors, as indicated by the values of energy gaps, DMs, and average polarizability.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112821"},"PeriodicalIF":2.0,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144472244","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":"Adsorption and diffusion mechanism of Cs+ by potassium copper ferrocyanide-functionalized mesoporous silica channels: Molecular dynamics simulations","authors":"Xingyu Yu ,&nbsp;Qingwei Xiang ,&nbsp;Yuqing Liao ,&nbsp;Jingsong Wang ,&nbsp;Lianghua Han ,&nbsp;Yaochi Liu","doi":"10.1016/j.chemphys.2025.112823","DOIUrl":"10.1016/j.chemphys.2025.112823","url":null,"abstract":"<div><div>In this study, the adsorption and diffusion behavior of Cs⁺ on mesoporous silica channels loaded with potassium copper ferrocyanide was investigated by molecular dynamics simulations, considering the effects of the size of the loaded group, the solution concentration, and the competing cation. The results show that Cs⁺ is preferentially adsorbed around the nitrogen atoms on the surface of the group in the form of inner and outer sphere surface complexes. Large-sized groups provide more active sites, but these sites may be masked, especially if groups block the channels. The introduction of foreign cations, especially divalent cations, weakened the interaction between the functional groups and Cs⁺. The mean square displacement and diffusion coefficients indicate that the diffusion range of Cs⁺ increases with increasing concentration and the addition of competing ions, revealing that the stronger the adsorption of Cs⁺ by the channel, the lower the diffusion capacity of Cs⁺.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112823"},"PeriodicalIF":2.0,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330713","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}