Chemical Physics最新文献

{"title":"First-principles investigation of structural, electronic, optical, thermoelectric, and mechanical properties of Eu- and Tb-doped Sb₂Se₃","authors":"Qaiser Rafiq,&nbsp;Nadia Qaiser","doi":"10.1016/j.chemphys.2025.113075","DOIUrl":"10.1016/j.chemphys.2025.113075","url":null,"abstract":"<div><div>A detailed First-principles study is conducted in this research to discuss the effect of substituting Eu and Tb on the structural, electronic, optical, magnetic, thermodynamic, mechanical, and thermoelectric properties of Sb₂Se₃. These calculations are done using the FP-LAPW method used in WIEN2k using the GGA + U + SOC functional because it can adequately describe anisotropic SbSe bonding and the localization of the rare-earth 4f states. All of the systems studied are stable in the orthorhombic Pnma phase and only show minor lattice distortions, which support the structural compatibility of Eu³⁺ and Tb³⁺ in the host lattice Sb₂ Se₃. Incorporation of the rare-earths causes significant changes in the electronic structure: Eu substitution gives rise to a spin-polarized narrow-bandgap state, which is a semiconductor; Tb substitution produces strong 4f -p interactions that substantially rearrange the band dispersion. The optical response is changed accordingly with increased low-energy absorption as well as changes in dielectric behavior. According to the magnetic results, as a transition of a parent compound of non-magnetic nature, a paramagnetic state with non-cooperative 4f moments at localized and stable magnetic moments occurred. In addition, elastic and thermodynamic studies show that doping leads to a higher lattice rigidity, phonon activity, and thermal stability. Transport computations show that a substitution of Eu and Tb allows a tuning of carrier effective masses, Seebeck coefficients, and power factors. The major contribution of the work is unified correlation of these various properties under a single theoretical framework that provides experimentally testable predictions, and has predictive value of rare-earth doping as one of the viable routes to make multifunctional Sb₂ Se₃ based optoelectronic, thermoelectric and spin-related devices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"604 ","pages":"Article 113075"},"PeriodicalIF":2.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145882723","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":"CuS-decorated PbS hollow cubes for immobilizing gaseous elemental mercury","authors":"Chaoen Li ,&nbsp;Bin Li ,&nbsp;Jiang Wu ,&nbsp;Jie Zhao ,&nbsp;Dongjing Liu","doi":"10.1016/j.chemphys.2025.113034","DOIUrl":"10.1016/j.chemphys.2025.113034","url":null,"abstract":"<div><div>Recently, metal sulfides display great promise in mercury removal because of the strong mercury affinity, fast adsorption rate, and distinguished sulfur tolerance. Here, PbS hollow cubes are simply prepared using novel molten salt method and employed to immobilize gas-phase Hg⁰. Annealing temperature distinctly influences the microscopic morphologies of lead sulfides. PbS-300 obtained at 300 °C consists of massive hollow cubes with good dispersion. Pristine PbS sorbents display moderate mercury capture performances with mercury removing efficiencies of ca. 30%–40% at 100 °C. CuS grains are subsequently decorated onto the PbS surface via a precipitation method. CuS addition remarkably intensify the mercury adsorption activity of lead sulfide. Optimal mercury capture performance is observed over 5CuS/PbS-300 with Hg⁰ capture efficiencies over 96% at 80–160 °C. Presence of highly active Cu²⁺ species, augmented sulfur defects, and cooperative effect of CuS and PbS likely contribute to the superior mercury adsorption activity of CuS-decroated PbS.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113034"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145616141","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":"First-principles study of half Heusler XIrPb (X= V, Nb, Ta) for energy applications","authors":"Govinda Gaire ,&nbsp;Nabin Regmi ,&nbsp;Kashi Ram Panday ,&nbsp;Prakash Khatri ,&nbsp;Narayan Prasad Adhikari","doi":"10.1016/j.chemphys.2025.113040","DOIUrl":"10.1016/j.chemphys.2025.113040","url":null,"abstract":"<div><div>Half Heusler (hH) compounds have demonstrated great potential for high-temperature thermoelectric applications, offering significant promise for addressing global energy challenges. This study comprehensively analyzes the structural, electronic, magnetic, dynamical, mechanical, and thermoelectric properties of 18-valence-electron count (VEC) hH’s XIrPb (X= V, Nb, Ta), using density functional theory (DFT), and semi-classical Boltzmann transport theory (BTE). Because of the presence of heavier elements Pb and Ir, the spin–orbit coupling effects were considered in all calculations. All three compounds exhibit thermodynamic, dynamical, and mechanical stability, with ductile characteristics. The compounds are non-magnetic semiconductors with indirect band gaps of 0.16 eV, 0.58 eV, and 0.93 eV for VIrPb, NbIrPb, and TaIrPb, respectively. XIrPb have low lattice thermal conductivity ( <span><math><mo>&lt;</mo></math></span> 10 Wm⁻¹K⁻¹) at room temperature. The p-type doping exhibits superior thermoelectric performance compared to n-type doping, with an optimal <span><math><mrow><mi>z</mi><mi>T</mi></mrow></math></span> value of 1.51 for VIrPb at 900 K, whereas NbIrPb and TaIrPb show maximum <span><math><mrow><mi>z</mi><mi>T</mi></mrow></math></span> values of 1.39 and 1.38 at 1100 K, respectively. In conclusion, this study highlights all of the hole-doped compounds with <span><math><mrow><mi>z</mi><mi>T</mi><mo>&gt;</mo><mn>1</mn></mrow></math></span> as promising materials for high-temperature thermoelectric power generation.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113040"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145616153","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":"Interaction mechanism of FLAK50 anticancer peptide with phospholipid bilayer membranes: Molecular dynamics investigation","authors":"Hongxiu Yuan,&nbsp;Yongkang Lyu,&nbsp;Changzhe Zhang,&nbsp;Qingtian Meng","doi":"10.1016/j.chemphys.2025.113033","DOIUrl":"10.1016/j.chemphys.2025.113033","url":null,"abstract":"<div><div>Cancer treatment is one of most concerning topics, however, it is limited by factors such as low selectivity and multiple drug resistance currently, so there is an urgent need for developing new therapies. This study focuses on the potential anti-cancer peptide (ACP) FLAK50 and analyzes its interaction with the cancer cell membrane through molecular dynamics simulation, as well as the impact of amino acid residue rearrangement/replacement on activity and the characteristics of the lipid bilayer system. The results show that the phenylpropanoid amino acid residues are the key head groups for membrane interaction; ACP can reduce the thickness of the cancer cell model membrane, increase the lipid area, and cause abnormal diffusion of POPS, and has a stronger targeting effect on cancer cell membranes containing POPS. The conclusion reveals the core mechanism of ACP - membrane interaction, confirms its potential as an optimization strategy for cancer treatment, and provides theoretical support for the development of new anti-cancer therapies.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113033"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145616152","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 structure of surfactants on its behavioral characteristics at the CO2/water interface","authors":"Qiqi Niu ,&nbsp;Yiqi Pan ,&nbsp;Ming Chen ,&nbsp;Longfei Sun ,&nbsp;Kang Zhang ,&nbsp;Yun Zhang ,&nbsp;Jing Yan ,&nbsp;Wei Qi ,&nbsp;Lin Yang ,&nbsp;Zhaoxia Dong ,&nbsp;Xiaochen Li","doi":"10.1016/j.chemphys.2025.113030","DOIUrl":"10.1016/j.chemphys.2025.113030","url":null,"abstract":"<div><div>CO₂ foam plays a pivotal role in the synergistic integration of enhanced oil recovery and carbon geological storage, which is attributed to its ability to control CO₂ mobility and accelerate CO₂ dissolution-mineralization. However, foams are inherently thermodynamically unstable systems. Notably, CO₂ not only undergoes inter-bubble diffusion but also dissolves in aqueous phases, collectively exacerbating foam destabilization. Therefore, it is of great significance to optimize the structure of the foam agent for constructing a highly stable CO₂ foam system. In this paper, the properties of CO₂ bubble film and the arrangement of molecules on the liquid film were studied through experiments and molecular simulations in a series of conventional surfactant solutions. Specifically, the effects of hydrophobic carbon chains and hydrophilic groups of surfactants on liquid film permeability, interfacial adsorption process, bubble stability, and CO₂ molecular behavior were analyzed. The lab results show that the CO₂ bubbles in systems containing C16-based quaternary ammonium (TAC-16) and betaine (S16) surfactants exhibited lifespans of 186 and 69 min, respectively, representing 85 and 29 times longer than that of C12-based counterparts (TAC-12 and S12)‌. The liquid film permeability of CO₂ bubbles in TAC-16 and S16 were 5.02 and 11.99 cm/min, corresponding to 1/7 and 1/3 of TAC-12 and S12. Furthermore, the adsorption capacities of TAC-16 and S16 were 1.63 and 3.06 mol/m² at the gas-liquid interface, which were greater than those of TAC-12 and S12. Long-chain surfactants had strong ‌hydrophobic interactions‌, which enhanced their ‌adsorption‌ and ‌micelle formation‌ capabilities‌. Long-chain surfactants showed a certain affinity for CO₂ molecules and could form a dense adsorption layer at the gas-liquid interface. The results indicate that the long-chain surfactants can delay the diffusion and dissolution of CO₂ in the liquid film and have obvious advantages as CO₂ foam agents. This work preliminarily reveals the ‌molecular states‌ and ‌interactions‌ within CO₂ foams, providing critical insights for designing and developing CO₂ foam agents.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113030"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145571117","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 the influence of hydrostatic pressure on the structural, mechanical, and optoelectronic behavior of AlSnBr3 and AlSnI3 halide perovskites via DFT","authors":"Youssef Jouad ,&nbsp;Younes Ziat ,&nbsp;Abdellah Bouzaid ,&nbsp;Mohammed Miri ,&nbsp;Hamza Belkhanchi ,&nbsp;Zakaryaa Zarhri","doi":"10.1016/j.chemphys.2025.113062","DOIUrl":"10.1016/j.chemphys.2025.113062","url":null,"abstract":"<div><div>This study uses density functional theory (DFT) to examine the impact of hydrostatic pressure (0–2 GPa) on the structural, mechanical, electrical, and optical characteristics of the halide perovskites AlSnBr₃ and AlSnI₃. The computed negative formation energies affirm the thermodynamic stability of the compounds, while the Born criteria, derived from the assessment of the three principal elastic coefficients (C₁₁, C₂₂, and C₄₄) typical of cubic structures, further substantiate their mechanical stability. The examination of the elastic constants shows that both materials are mechanically stable and relatively soft, and that their values change gradually when pressure is applied. Complementary measures, such as the Pugh ratio (K/G) and Poisson's ratio (v), substantiate that both compounds exhibit enhanced ductility with increasing pressure. At ambient pressure, AlSnX₃ (X = Br, I) demonstrates band gaps of 0.564 eV (indirect) and 0.533 eV (direct) using the mBJ potential, which increases to 0.84 eV and 0.83 eV using the HSE06 approach. As pressure intensifies, the band gap steadily diminishes, modifying electronic transitions and ultimately shutting at around 2 GPa. This closure signifies a semiconductor-to-metal transition, primarily influenced by the substantial addition of aluminum states to the conduction band, hence augmenting electron density and electrical conductivity. The optical characteristics develop along with these electronic alterations. Increased absorption intensity and alterations in the dielectric function, particularly in the visible and ultraviolet areas, reveal better light–matter interaction. These improvements result in enhanced light-harvesting capacity and increased photon-to-carrier conversion efficiency. Our results collectively show that AlSnBr₃ and AlSnI₃ constitute promising candidates for optoelectronic applications that can be changed by pressure.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113062"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145786517","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 investigations of CO2 adsorbed Cu decorated boron and nitrogen doped graphene","authors":"Monika Srivastava,&nbsp;Anurag Srivastava","doi":"10.1016/j.chemphys.2025.113058","DOIUrl":"10.1016/j.chemphys.2025.113058","url":null,"abstract":"<div><div>The copper-functionalized boron/nitrogen-substituted graphene (Cu-decorated BG/NG) has been theoretically modeled and analyzed as a nanosensor for green-house gas-CO₂ detection via density functional theory (DFT). The calculated structural parameters, adsorption energy, and binding distance elucidate the structural evolution of the modeled sheets in the presence of CO₂. The observations confirm that the CO₂ is chemisorbed on the cu-decorated NG nanosheets, as evidenced by the plotted electron difference density plots. Further, electronic properties, including Bader charge transfer, band gap, density of states (DOS), and projected density of states (PDOS), were examined to assess the impact of CO₂ adsorption, reveals variation in the electronic properties which reflect corresponding change in the conductance of the nanosheets. Finally, the key sensing parameters such as the response of the device and desorption time have been intended, concludes that the Cu-decorated NG sheet exhibits 23% higher sensitivity and a faster desorption time ∼25.8 ms compared to Cu-decorated BG sheet at room temperature.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113058"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145786462","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":"A multisite reaction strategy for improving separation performance of hematite reverse flotation by using an amino acid-based collector","authors":"Liang Zhao ,&nbsp;Ke Han ,&nbsp;Wenbao Liu ,&nbsp;Shucheng Liu ,&nbsp;Qi Zhang ,&nbsp;Jing Gao","doi":"10.1016/j.chemphys.2025.113036","DOIUrl":"10.1016/j.chemphys.2025.113036","url":null,"abstract":"<div><div>Conventional collectors used in hematite reverse flotation often suffer from poor selectivity and low-temperature instability. In this study, N-lauroylsarcosine sodium (NLSS), an amino acid-based surfactant with carboxyl and amide groups, was utilized as a collector for hematite reverse flotation. Flotation tests showed that NLSS demonstrated superior performance compared to conventional collectors. Under optimal conditions, the hematite grade increased from 59.77 % to 67.11 %, and recovery increased from 87.37 % to 97.33 %. This selectivity was supported by FTIR analysis, contact angle measurements, and zeta potential measurements, which confirmed that NLSS adsorbed onto the quartz surface and significantly enhanced its hydrophobicity. XPS analysis and density functional theory (DFT) calculations further revealed that the good collecting power of NLSS was attributed to multisite binding with Ca(II) sites on the quartz surface. This study demonstrates that multisite reaction strategy can offer a new insight into enhancing hematite reverse flotation performance.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113036"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145616143","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":"First-principles study of the dynamical, mechanical, optoelectronic, and thermoelectric properties of Sc2BaX4 (X = S, Se) chalcogenides for sustainable energy applications","authors":"Ahmad Ali ,&nbsp;Shayan Ahmad ,&nbsp;Muhammad Hashir ,&nbsp;Mohamed Karouchi ,&nbsp;Asif Nawaz Khan ,&nbsp;Imran Shakir","doi":"10.1016/j.chemphys.2025.113057","DOIUrl":"10.1016/j.chemphys.2025.113057","url":null,"abstract":"<div><div>In this article, the structural, optoelectronic, and thermoelectric properties of novel Sc₂BaX₄ (X = S, Se) chalcogenides have been elaborated, utilizing ab initio investigations. The FP-LAPW method incorporated in the WIEN2k code is used to investigate the structural, optoelectronic, and thermoelectric properties of these chalcogenides. The phonon dispersion and mechanical study confirm the dynamical and mechanical stability of the materials. The TB-mBj potential is utilized to achieve accurate electronic band gaps of the materials. The study of the electronic structure reveals that the materials are indirect band semiconductors, with energy band gaps of 1.8 and 1.7 eV for Sc₂BaS₄ and Sc₂BaSe₄, respectively. The optical study predicts that the energy absorption is maximum in the visible range of optical spectra. The energy band gaps and optical absorption in the visible range make these materials promising for sustainable energy applications. The Seebeck coefficient of the materials suggests that the Sc₂BaS_{4 is} n-type, while Sc₂BaSe₄ is to be p-type semiconductor at high temperatures.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113057"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145733043","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":"Extension of the atomic mean displacement melting model: Calculation of melting temperatures for transition metal carbides, nitrides and other compounds","authors":"Xiao-Tian Quan ,&nbsp;Wei Zeng ,&nbsp;Zheng-Tang Liu ,&nbsp;Wen-Guang Li","doi":"10.1016/j.chemphys.2025.113072","DOIUrl":"10.1016/j.chemphys.2025.113072","url":null,"abstract":"<div><div>This study employs Lindemann's melting equation combined with first-principles calculations to predict material melting temperatures. Lindemann's melting law states that melting occurs when atomic thermal amplitudes reach a critical threshold causing chemical bond rupture. Li et al. proposed that melting occurs when the sum of adjacent atomic amplitudes reaches a specific critical value, with atomic amplitudes calculated using the mean square deviation (MSD) method. Using Li's MSD-based melting temperature model, we successfully predicted melting temperatures for a series of transition metal compounds, including covalent compounds such as transition metal nitrides and carbides. This successful prediction demonstrates the model's applicability in covalent systems.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113072"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836594","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}