Chemical Physics Letters最新文献_第10页

Bimetallic Ti3-xNbxC2Tx MXenes for high-performance lithium-ion capacitors 高性能锂离子电容器用双金属Ti3-xNbxC2Tx MXenes

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-13 DOI: 10.1016/j.cplett.2025.142346

Yunfeng Guan , Binyi Xiao , Rui Chen , Jin Liu , Haiping Yang , Mengyin Zhao , Jianjun Xu , Yu Ding

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High-pressure structural stability and pressure-tuned optical and electronic transport properties of Sc2S3 Sc2S3的高压结构稳定性和压力调谐的光学和电子输运性质

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-12 DOI: 10.1016/j.cplett.2025.142343

Tongtong Yang, Fenglei Li, Ping Ning, Yixuan Ma, Zhiyang Zhang, Guangtao Liu, Hongbo Wang, Haihua Wang, Mi Zhou

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First-principles investigation of vacancy mechanism of YB4 ceramics for ultrahigh-temperature applications YB4超高温陶瓷空位机制的第一性原理研究

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-12 DOI: 10.1016/j.cplett.2025.142342

Yong Pan , Haibo Wang

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Electronic structure and multifunctional properties of novel GaChCl (Ch = Se, Te) ternary chalcohalides: Insights from first-principles calculations 新型GaChCl （Ch = Se, Te）三元乙醇化物的电子结构和多功能性质：第一性原理计算的见解

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-12 DOI: 10.1016/j.cplett.2025.142344

Banat Gul , Safia Abdullah R Alharbi , Muhammad Salman Khan , Siti Maisarah Aziz

{"title":"Electronic structure and multifunctional properties of novel GaChCl (Ch = Se, Te) ternary chalcohalides: Insights from first-principles calculations","authors":"Banat Gul , Safia Abdullah R Alharbi , Muhammad Salman Khan , Siti Maisarah Aziz","doi":"10.1016/j.cplett.2025.142344","DOIUrl":"10.1016/j.cplett.2025.142344","url":null,"abstract":"<div><div>A thorough first-principles investigation of the structural, electronic, mechanical, optical, and thermoelectric nature of orthorhombic GaChCl (Ch = Se, Te) ternary chalcohalides is carried out in the present work. Employing GGA-PBE and TB-mBJ functionals, both materials are identified as direct band gap semiconductors, with GaSeCl and GaTeCl possessing energy gaps of 3.79 eV and 2.97 eV, respectively. Optical investigations indicate strong interband transitions with significant absorption in the ultraviolet-visible region, as well as high refractive index and moderate reflection, showing that they are suitable for optoelectronic applications. Elastic property calculations demonstrate mechanical stability for both materials, with GaSeCl exhibiting stronger shear resistance compared to GaTeCl, which has improved ductility and elastic anisotropy. Thermoelectric investigations show a temperature-dependent Seebeck coefficient, electrical conductivity, and figure of merit (ZT), with GaSeCl attaining a peak ZT of 0.7 and GaTeCl reaching 0.6 at 450 K. The results presented indicate that the materials show an advantageous combination of thermal and electrical transport properties, particularly at high temperatures. The effect of chalcogen substitutions on electronic structure and transport phenomena highlights these compounds' versatility for multifunctional applications. The results have important implications regarding the design of next-generation energy conversion materials that feature efficient thermoelectric performance, mechanical durability, and robust optical responses.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"878 ","pages":"Article 142344"},"PeriodicalIF":3.1,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144828935","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

First-principles study on the electronic properties of BTe/MoTe2 van der Waals heterostructure: The photocatalyst for overall water splitting BTe/MoTe2范德华异质结构电子性质的第一性原理研究：全水分解光催化剂

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-12 DOI: 10.1016/j.cplett.2025.142345

Tao Zhao , Jiaming Ni , Yang Shen , Guanpeng Liu , Kang Wei

{"title":"First-principles study on the electronic properties of BTe/MoTe2 van der Waals heterostructure: The photocatalyst for overall water splitting","authors":"Tao Zhao , Jiaming Ni , Yang Shen , Guanpeng Liu , Kang Wei","doi":"10.1016/j.cplett.2025.142345","DOIUrl":"10.1016/j.cplett.2025.142345","url":null,"abstract":"<div><div>The aim of this paper is to investigate the electronic properties and optical properties of BTe/MoTe<sub>2</sub> van der Waals (vdW) heterostructure by using first-principles calculations based on density-functional theory (DFT). We obtain a BTe/MoTe<sub>2</sub> vdW heterostructure with a band gap of 1.069 eV and the Type I band alignment. Both electrons and holes reside in the MoTe<sub>2</sub> monolayer, and it exhibits excellent light absorption coefficients (over 10<sup>5</sup> cm<sup>−1</sup>) in the visible and partial ultraviolet ranges, promoting solar light absorption and electron-hole pair generation. The built-in electric field which formed at the interface accelerated the migration of photogenerated holes and photogenerated electrons between the layers. It greatly improves the photocatalytic efficiency. In addition, the biaxial strain makes a critical contribution to the bandgap modulation. We can find that the transition from direct gap to indirect gap and semiconductor to metal occurs in the elastic response range. Finally, we have also investigated the catalytic properties of BTe/MoTe<sub>2</sub> vdW heterostructure and found that they have excellent photocatalytic hydrolysis properties. In summary, it can be seen that BTe/MoTe<sub>2</sub> vdW heterostructure have excellent potential for next-generation photovoltaic and energy applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"878 ","pages":"Article 142345"},"PeriodicalIF":3.1,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144828933","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

Matrix-isolation IR spectroscopy and quantum chemical characterisation of SOCl2 and [SOCl2 HCl] clusters SOCl2和[SOCl2 HCl]簇的基质分离红外光谱和量子化学表征

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-11 DOI: 10.1016/j.cplett.2025.142303

Heena Charaya, Amrita Chakraborty, Shamik Chakraborty

引用次数: 0

Evaluation of rhamnolipid and Triton X-100 surfactants on the extraction of Cd by molecular mechanics simulation 用分子力学模拟评价鼠李糖脂和Triton X-100表面活性剂对镉萃取的影响

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-10 DOI: 10.1016/j.cplett.2025.142338

Francisco Vidal Caballero , Luis Vicente

引用次数: 0

Research on the cocrystal of methotrexate and histidine based on terahertz spectroscopy and DFT calculations 基于太赫兹光谱和DFT计算的甲氨蝶呤和组氨酸共晶研究

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-09 DOI: 10.1016/j.cplett.2025.142334

Zhongxin Zhang , Shuhan Li , Huan An , Reyihanguli Tudi , XinTian Song , Minjie Zhou , Fan Zhang , Wuyang Shi , Ao Li , Zhiqiang Li , Mei Xiang , Bumaliya Abulimiti , Bing Jin

{"title":"Research on the cocrystal of methotrexate and histidine based on terahertz spectroscopy and DFT calculations","authors":"Zhongxin Zhang , Shuhan Li , Huan An , Reyihanguli Tudi , XinTian Song , Minjie Zhou , Fan Zhang , Wuyang Shi , Ao Li , Zhiqiang Li , Mei Xiang , Bumaliya Abulimiti , Bing Jin","doi":"10.1016/j.cplett.2025.142334","DOIUrl":"10.1016/j.cplett.2025.142334","url":null,"abstract":"<div><div>Pharmaceutical cocrystals represent a promising strategy to modulate the physicochemical properties of active pharmaceutical ingredients (APIs) and improve drug delivery. Methotrexate (MTX), a widely used anti-tumor drug, suffers from limited clinical utility due to poor aqueous solubility and high toxicity. Here, we address these limitations by synthesizing and characterizing MTX-His cocrystals using a combined experimental and computational approach. Time-domain terahertz spectroscopy (THz-TDS), a technique highly sensitive to intermolecular interactions, revealed distinct low-frequency vibrational modes unique to the MTX-His cocrystal, providing direct spectroscopic evidence of altered intermolecular interactions compared to the parent materials and physical mixtures. Complementary Raman spectroscopy was also performed. Density functional theory (DFT) calculations corroborated the THz-TDS findings, elucidating the energetic contributions of specific intermolecular interactions, particularly hydrogen bonds, to the cocrystal's stability. These combined results demonstrate the power of THz-TDS, in conjunction with DFT calculations, to characterize intermolecular interactions in pharmaceutical cocrystals and provide insights into the rational design of cocrystals with tailored properties for improved drug delivery.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"878 ","pages":"Article 142334"},"PeriodicalIF":3.1,"publicationDate":"2025-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144828932","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

The adsorption effect of an anti-diabetic drug on the surface of B12N12 and XB11N12 (where X = Ga, Al, In) nanocages: A comparative DFT study with COSMO insights 抗糖尿病药物在B12N12和XB11N12（其中X = Ga, Al, In）纳米笼表面的吸附效果：与COSMO见解的比较DFT研究

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-09 DOI: 10.1016/j.cplett.2025.142332

Samiron Kumar Saha , Maliha Nishat , Md. Rayhan Mostofa , Md. Abul Hasnat , Al-Amin

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Increasing solubility of Mg(CF3SO3)2 and spectroscopic monitoring of the ion association and solvation phenomena in a magnesium battery electrolyte 镁电池电解液中Mg(CF3SO3)2溶解度的提高及离子缔合和溶剂化现象的光谱监测

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-09 DOI: 10.1016/j.cplett.2025.142339

Gabriel R. Lamas , Olivia B.A. Quintanilha , Dorota Jamróz , Andrzej Eilmes , Wagner A. Alves

引用次数: 0