Chemical Physics最新文献

{"title":"Computational explorations of Lead-free double perovskite Na2ScCuX6 (X = F, I) compounds for optoelectronics applications","authors":"Asghar Hussain ,&nbsp;Muhammad Khuram Shahzad ,&nbsp;Muhammad Sagir ,&nbsp;Adnan Khalil ,&nbsp;Muhammad Bilal Tahir","doi":"10.1016/j.chemphys.2025.113070","DOIUrl":"10.1016/j.chemphys.2025.113070","url":null,"abstract":"<div><div>The serious challenge of the modern era lies in identifying sustainable and cost-effective solutions for energy generation and utilization. Perovskite materials have emerged as a promising avenue to address these issues, offering efficient energy production at affordable costs. This study explores the properties of cubic inorganic perovskites Na₂ScCuX₆ (X = I, F) using Density Functional Theory (DFT). The investigations employ the ultrasoft pseudopotential plane wave (PW) method combined with the Perdew Burke Ernzerhof (PBE) exchange correlation functional within the Generalized Gradient Approximation (GGA) context. CASTEP code is utilized to analyze the structural, mechanical, electrical, and optical properties of these materials. The structural analysis exposes that these compounds crystallize in a cubic structure with a space group of 225 (Fm<span><math><mover><mn>3</mn><mo>¯</mo></mover></math></span>m). The formation energies of Na₂ScCuF₆, and Na₂ScCuI₆ are calculated to be −2.80 eV, and − 2.17 eV, respectively, while phonon dispersion calculations confirm their thermodynamic stability. The electronic band structure analysis indicates that both compounds exhibit indirect bandgaps, with values of 0.055 eV for Na₂ScCuF₆, and 1.528 eV for Na₂ScCuI₆, which means they behave like semiconductors. Mechanical properties, including Pugh's ratio (5.05, 3.47), Poisson's ratio (0.40, 0.37), and anisotropy factors (0.74, 1.74), further confirm the ductile nature of these perovskites. The thermodynamic features, including enthalpy, free energy, entropy, and heat capacity, were evaluated through phonon mode analysis. Based on their optical and thermodynamic performance, pure Na₂ScCuF₆ and Na₂ScCuI₆ compounds exhibit promising potential for use in optoelectronic and photovoltaic applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113070"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836592","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":"Structural and optoelectronic properties of XS₂ (X = Mo, W)/SiS₂ van der Waals Heterostructures for advanced energy applications","authors":"Sajid Ali ,&nbsp;Basit Ali ,&nbsp;Sani Abdulkarim ,&nbsp;Mengtao Sun","doi":"10.1016/j.chemphys.2025.113063","DOIUrl":"10.1016/j.chemphys.2025.113063","url":null,"abstract":"<div><div>The optoelectronic and photocatalytic characteristics of MoS₂, WS₂, and SiS₂ monolayers, as well as MoS₂/SiS₂ and WS₂/SiS₂ van der Waals (vdW) heterostructures, are investigated using first-principles density functional theory (DFT) calculations. Initially, it is verified that, in energy, all monolayers and their vdW heterostructures are structurally stable<strong>.</strong> SiS₂ has a direct band gap of 2.02 eV<strong>,</strong> monolayer MoS₂ exhibits a direct band gap of approximately 1.82 eV<strong>,</strong> while monolayer WS₂ shows a direct band gap of around 1.97 eV<strong>.</strong> These values differ from their bulk counterparts, which possess <strong>i</strong>ndirect band gaps due to interlayer interactions. When applied in photovoltaic and energy-harvesting devices, type-II band alignment has been observed in the MoS₂/SiS₂ and WS₂/SiS₂ vdW heterostructures. Moreover, charge transfer at the interface of these heterostructures provides an intrinsic electric field, which drives electrons and holes in opposite directions, thereby reducing the recombination rate of photogenerated electron–hole pairs. The main prerequisite for optoelectronic and photocatalytic applications in materials is efficient charge-carrier separation within them. Improved optical characteristics of the vdW heterostructures reveal their enhanced absorption in the visible-light region, which offers promise for the development of high-performance photocatalysts and optoelectronic devices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113063"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145786463","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":"Mutation in DNA: A quantum mechanical non-adiabatic model","authors":"Hossien Hossieni","doi":"10.1016/j.chemphys.2025.113074","DOIUrl":"10.1016/j.chemphys.2025.113074","url":null,"abstract":"<div><div>We propose a new analytical potential function to model proton transfer in the adenine–thymine base pair and develop a non-adiabatic quantum mechanical framework to calculate genetic mutation probabilities. This potential has been used to calculate the probability of mutation in a non-adiabatic process. The results of the new model have been shown to be consistent with the findings of other researchers.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113074"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880078","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":"Quantum dynamical study on the formation of molecular hydrogen on a coronene molecule via an Eley-Rideal mechanism","authors":"Navneet Sharma,&nbsp;Kousik Giri","doi":"10.1016/j.chemphys.2025.113035","DOIUrl":"10.1016/j.chemphys.2025.113035","url":null,"abstract":"<div><div>The formation of molecular hydrogen (<span><math><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span>) and its isotopic variants (HD, DH, and D<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>) on a coronene molecule via an Eley-Rideal mechanism is studied using the multiconfiguration time-dependent Hartree method. The calculations are carried out for two- and three-dimensional model systems considering only collinear collisions using a newly developed potential energy surface calculated using the hybrid functional approximation of density functional theory. We report reaction probabilities as a function of collision energy in the range 0–30 meV, relevant to the interstellar medium. The studied reaction is barrierless, leading to a reaction probability close to one, even for low collision energies. We find that the desorbed <span><math><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> and its isotopes are vibrationally excited, and the maximum populations at <span><math><mi>ν</mi></math></span> = 3 or 4. The computed vibrational excitation probability values are in good agreement with recent experimental results reported by Latimer et al. (2008) for HD/graphite. The percentage of energy shared by vibration and translation of the product molecule are 42%–62% and 18%–38%, respectively, and 20% of energy is contributed to the surface.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113035"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145571119","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":"Hydrogen evolution reaction mechanism of Ptn+@H2O (n = 3–9) complexes: A DFT study","authors":"Jianming Ma ,&nbsp;Kai Diao ,&nbsp;Yiping Yuan ,&nbsp;Shunping Shi ,&nbsp;Deliang Chen","doi":"10.1016/j.chemphys.2025.113032","DOIUrl":"10.1016/j.chemphys.2025.113032","url":null,"abstract":"<div><div>Based on DFT calculations at the PBE0-D3/def2-TZVP level, this study investigated the lowest energy structures obtained in this study of Pt_n⁺ (<em>n</em> = 3–9) clusters, water molecule adsorption on their surfaces, and the HER mechanism. Water molecules preferentially adsorbed at the top sites of all clusters (adsorption energies: −1.24 to −2.64 eV, exothermic), with Pt₈⁺ and Pt₉⁺ exhibiting the highest adsorption energies. For HER, the Pt₇⁺ system required the fewest steps (only 2), while Pt₈⁺ needed the most (9 steps). Pt₃⁺-Pt₇⁺ showed endothermic behavior (reaction energies: 0.41–1.91 eV), whereas Pt₈⁺ and Pt₉⁺ were exothermic (−0.47 eV and − 0.71 eV, respectively), with Pt₉⁺ having the most feasible pathway. Except for Pt₇⁺, other systems formed Pt-H-Pt or Pt-O-Pt bonds; Pt₃⁺/Pt₄⁺/Pt₇⁺ stayed stable, others distorted. This study provides a theoretical reference for designing high-efficiency Pt-based catalysts for water splitting.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113032"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145616296","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":"Fundamental insights into bulk polyvinylpyrrolidone (PVP): Combining DFT, molecular dynamics, and spectroscopic techniques","authors":"Kaito Sasaki ,&nbsp;K.P. Safna Hussan ,&nbsp;Rio Kita ,&nbsp;Takeru Ito ,&nbsp;Yosuke Okamura ,&nbsp;Naoki Shinyashiki","doi":"10.1016/j.chemphys.2025.113053","DOIUrl":"10.1016/j.chemphys.2025.113053","url":null,"abstract":"<div><div>Polyvinylpyrrolidone (PVP) is a widely used synthetic polymer known for its versatility, biocompatibility, solubility, and thermal stability, with applications spanning pharmaceuticals, biomedicine, food, cosmetics, and electronics. Despite its broad usage, detailed insights into its dynamic behavior remain limited. This study presents a comprehensive investigation of the structural, dynamic, and spectroscopic properties of bulk PVP (molecular weight of 10,000 g/mol) using a multi-scale approach that combines Density Functional Theory (DFT), thermal analysis with Differential Scanning Calorimetry (DSC) and Thermogravimetric Analysis (TGA), and experimental spectroscopic techniques with Broadband Dielectric Spectroscopy (BDS) and Fourier Transform Infrared (FTIR) spectroscopy. DFT calculations reveal that polymerization significantly enhances reactivity, polarity, solubility, and a reduction in bandgap (from 7.19 to 3.95 eV). FTIR spectra further confirm hydrogen bonding interactions. DSC analysis indicates a glass transition temperature (<em>T</em>_<em>g</em>) of 396 K, while thermal stability extends up to ∼660 K. BDS over a wide frequency (10⁻² to 10⁷ Hz) and temperature (178–473 K) range identifies three distinct relaxation processes: α-relaxation associated with cooperative segmental motion related to the glass transition phenomenon, β-relaxation attributed to Johari-Goldstein dynamics, and γ-relaxation linked to localized side-chain motions. The fragility index (m = 46) obtained from the temperature dependence of relaxation time of the α-relaxation classifies PVP as a strong glass former, with excellent structural and thermal resilience. These findings offer fundamental insights into PVP's dynamic behavior and reinforce its potential across diverse high-performance applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113053"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145733040","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":"Waste plastic upcycling: MoO₂/C nanocomposites supported on Ni foam for efficient oxygen evolution reaction","authors":"Soubhagya Ranjan Panda ,&nbsp;Sanjay Upadhyay ,&nbsp;Ruby Priya ,&nbsp;Abhishek Chandel ,&nbsp;O.P. Pandey","doi":"10.1016/j.chemphys.2025.113071","DOIUrl":"10.1016/j.chemphys.2025.113071","url":null,"abstract":"<div><div>Herein, MoO₂/C nanocomposites was synthesized in a single-step reduction process using waste plastic polyethene (C₂H₄)<strong>ₙ</strong> as a carbon source. The effect of supporting carbon content on the oxygen evolution reaction (OER) activity of MoO₂ nanoparticles is investigated. The hydrocarbons present in the polyethene acts as reducing agents during synthesis. The synthesized samples are characterized using X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscope (SEM), transmission electron microscope (TEM) and X-ray photoelectron spectroscopy (XPS). The highly conductive supporting carbon acts like a highway for the charge carries between MoO₂ nanoparticles. The amount of carbon is optimized to get highest possible activity from the MoO₂ nanoparticles. Furthermore, the sample MoO₂/C (C3) shows optimal OER performance with a low overpotential of 1.58 V vs RHE at current density of 10 mA cm⁻². Chronoamperometry Stability of 18 h shows that all the samples possess good stability under alkaline medium. The amount of supporting carbon plays a crucial role to achieve optimal OER performance from MoO₂ nanoparticles.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113071"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836596","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":"Basics of Ostwald ripening of supported metallic alloy nanoparticles","authors":"Vladimir P. Zhdanov","doi":"10.1016/j.chemphys.2025.113067","DOIUrl":"10.1016/j.chemphys.2025.113067","url":null,"abstract":"<div><div>Herein, the kinetics of Ostwald ripening of supported metal nanoparticles (MNPs) made of two miscible metals is scrutinized theoretically. The whole process is treated as the interplay of two channels including rapid support-mediated redistribution of atoms with smaller sublimation energy and slow redistribution of atoms with larger sublimation energy, so that the growth of the average MNP size is related primarily to the latter channel. The equation derived for this size is similar to that for MNPs made of pure metals and can be easily integrated and employed in applications. The corresponding activation energies and specific surface free energies depend on the alloy composition, and the analysis proposed allows one to describe this effect. In illustrations, it has been done for MNPs made of typical metals used in heterogeneous catalysis by employing the parameters obtained on the basis of the density functional theory.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113067"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145786521","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":"Effect of molecular bridging group flexibility on the luminescent properties of Orange-red TADF molecules: A QM/MM study","authors":"Kai Zhang ,&nbsp;Guanglu He ,&nbsp;Yiquan Wang ,&nbsp;Guoliang Chen ,&nbsp;Jianjun Fang ,&nbsp;Chuan-Kui Wang ,&nbsp;Jing Li","doi":"10.1016/j.chemphys.2025.113066","DOIUrl":"10.1016/j.chemphys.2025.113066","url":null,"abstract":"<div><div>Orange-red thermally activated delayed fluorescence (TADF) molecules show great potential for OLEDs. Based on density functional theory (DFT) and the thermal vibration correlation function (TVCF) method, the luminescence mechanisms of the bridged open-ring structure T-DMAC-PPyM and the bridged closed-ring structure P-DMAC-BPyM are investigated in both toluene and the solid state. The fluorescence efficiency (Φ_F) of the T-DMAC-PPyM in toluene is slightly higher than that of P-DMAC-BPyM, which is due to the larger radiation rate (k_r) and smaller non-radiative decay rate (k_nr). In contrast, the sharply increased k_r of P-DMAC-BPyM in the solid state leads to a much higher Φ_F than that of T-DMAC-PPyM. In addition, P-DMAC-BPyM reduces ΔE_ST in the solid state and increases the spin-orbit coupling (SOC) constant, which is beneficial to improve the reverse intersystem crossing rate (RISC). Studies have shown that T-DMAC-PPyM has better intrinsic fluorescence properties, while P-DMAC-BPyM has better TADF properties in the solid state.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113066"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145786513","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":"High-throughput screening of full Heusler alloys (X₂YZ) for advanced permanent magnets: computational insights","authors":"Mais Khazaleh,&nbsp;Bilal Aladerah,&nbsp;Abdalla Obeidat","doi":"10.1016/j.chemphys.2025.113001","DOIUrl":"10.1016/j.chemphys.2025.113001","url":null,"abstract":"<div><div>In this study, we employed Density Functional Theory (DFT) combined with high-throughput computational screening to explore the magnetic and structural properties of full Heusler alloys with the general formula X₂YZ, aiming to identify promising candidates for rare-earth-free permanent magnet applications. A total of 360 distinct compounds were generated using 3d transition metals for X and Y, and main group elements for Z. After the initial filtration based on thermodynamic preference for tetragonal symmetry, 41 compounds were retained for further investigation. Among these, three compounds, Co₂CrGe, Co₂CrSi, and Co₂FeGa, exhibited saturation magnetization values greater than 0.5 T. Dynamical stability revealed that Co₂CrGe and Co₂FeGa are dynamically stable, while Co₂CrSi was excluded from further analysis. Magnetocrystalline anisotropy energy (MCA) calculations yielded values of 2.4 MJ/m³ for Co₂CrGe and 3.1 MJ/m³ for Co₂FeGa, corresponding to high anisotropy fields (<span><math><msub><mi>H</mi><mi>a</mi></msub></math></span>) of 9.4 and 9.8 MA/m, respectively. Furthermore, Monte Carlo simulations revealed Curie temperatures (<span><math><msub><mi>T</mi><mi>c</mi></msub></math></span>) of 418 K for Co₂CrGe and 654 K for Co₂FeGa. These findings underscore the potential of Co₂CrGe and Co₂FeGa as high-performance, rare-earth-free permanent magnets. Our work demonstrates the power of high-throughput DFT-based screening to accelerate the discovery of novel magnetic materials with targeted functional properties.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"602 ","pages":"Article 113001"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145425051","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}