Chemical Physics Letters最新文献

{"title":"The distance dependence of charge transfer efficiency from a rhodamine dye to a TiO2-based semiconductor film in the near field of Ag nanoparticles","authors":"G. Оmarova,&nbsp;N. Ibrayev,&nbsp;E. Seliverstova,&nbsp;Z. Koishybai,&nbsp;A. Sadykova","doi":"10.1016/j.cplett.2025.142425","DOIUrl":"10.1016/j.cplett.2025.142425","url":null,"abstract":"<div><div>The distance dependence of charge transfer efficiency from rhodamine dye to a TiO₂-based semiconductor film was studied, and the influence of plasmon core@shell nanoparticles (Ag@TiO₂) on this process is considered. The distance between the dye and the semiconductor was controlled using monolayers of polyampholyte (∼2 nm). The fluorescence intensity of the dye exhibits a strong dependence on the distance to semiconductor film, accompanied by changes in the lifetime of the electron-excited state of dye. In the presence of Ag@TiO₂ nanoparticles, the charge transfer was significantly enhanced that was confirmed by the growth of photocurrent of the solar cell (by 47 %).</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"880 ","pages":"Article 142425"},"PeriodicalIF":3.1,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145097226","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":"Direct type-II band alignment in CdO/GaSe vdW heterojunction: A DFT study for solar hydrogen production in broad pH range","authors":"Lei Tian ,&nbsp;Yizhe Liu ,&nbsp;Jiahuan Hu ,&nbsp;Min Peng ,&nbsp;Chi Chen ,&nbsp;Zhi yuan Yao","doi":"10.1016/j.cplett.2025.142424","DOIUrl":"10.1016/j.cplett.2025.142424","url":null,"abstract":"<div><div>First-principles DFT calculations reveal that the CdO/GaSe van der Waals heterostructure possesses a direct 2.01 eV bandgap with type-II alignment, enabling efficient carrier separation via interfacial electric fields. Band edge positions satisfy hydrogen evolution across pH 0–14 and overall water splitting under alkaline conditions. Compared with monolayers, the heterostructure shows a red-shifted absorption edge and markedly enhanced visible-light absorption (2000 cm⁻¹ above GaSe). These synergistic effects of band engineering, charge transfer, and optical response establish CdO/GaSe as a promising photocatalyst for hydrogen production and sustainable energy conversion.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"879 ","pages":"Article 142424"},"PeriodicalIF":3.1,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096268","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":"Characterization of the strain-correlation function in the electronic structure and optical properties of PdBr₂","authors":"Weifu Cen ,&nbsp;Xin He ,&nbsp;Ping Zou ,&nbsp;Bing Yao ,&nbsp;Jiankai Ou ,&nbsp;Lin Lyu ,&nbsp;Yinye Yang ,&nbsp;Chaogang Zhou","doi":"10.1016/j.cplett.2025.142419","DOIUrl":"10.1016/j.cplett.2025.142419","url":null,"abstract":"<div><div>PdBr₂ is a narrow band gap transition metal halide semiconductor with a van der Waals structure, its unique structure enables the construction of 3D, 2D and 1D structures, and excellent physical chemical properties. However, the structure and physical properties of PdBr₂ are significantly affected by the strain of crystal structure. In order to reveal the mechanism of its influence on the strain regulator, the electronic structure and optical properties of PdBr₂ are regulated by strain, in this paper. The results show that PdBr₂ is a <em>G-M</em> indirect band gap semiconductor in the strain range of −30 % ∼ 35 %. Because of the bottom of the conduction band and the top of the valence band are not distributed in the Brillouin zone in the strain range, the reason for the main factor causing the change of band gap is that the shallow energy level of the conduction band responds significantly to the strain. The fitting results show that there is a <span><math><msub><mi>E</mi><mi>g</mi></msub><mfenced><mi>ε</mi></mfenced><mo>=</mo><mi>a</mi><mo>+</mo><mi>bε</mi><mo>+</mo><mi>c</mi><msup><mi>ε</mi><mn>2</mn></msup><mo>+</mo><mi>d</mi><msup><mi>ε</mi><mn>3</mn></msup></math></span> function relationship between the bandgap and strain of PdBr₂, and it can be used to control the electronic structure and optical properties of PdBr₂. State density shows that the electron transition of Pd-4<em>d</em> and Br-4<em>p</em> is significantly affected by strain. These electron transition determines the band gap of PdBr₂, which is the main reason why the band gap changes with strain. The changes of the real part of the dielectric function, refractive index, reflection spectrum and electron energy loss function with strain are similar to the change of band gap with strain. The imaginary part of dielectric function, absorption spectrum, extinction absorption, energy loss function and conductivity increase with the increase of compressive strain, and the performance is more significant in the high energy region. Under the tensile strain, these four optical properties decrease with the increase of strain, and are more significant in the low energy region. The results show that the optical properties of PdBr₂ can be regulated by effectively controlling the strain.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"880 ","pages":"Article 142419"},"PeriodicalIF":3.1,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047301","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":"Performance evaluation of modified WO3-based electron transport layers against standard TiO2 for perovskite solar cells","authors":"Ali Mujtaba ,&nbsp;M.I. Khan ,&nbsp;Lamia ben Farhat ,&nbsp;Badriah S. Almutairi ,&nbsp;A. Nazir ,&nbsp;Abdullah A.","doi":"10.1016/j.cplett.2025.142423","DOIUrl":"10.1016/j.cplett.2025.142423","url":null,"abstract":"<div><div>This study investigates WO₃-based composite electron transport layers (ETLs) incorporating CeO₂ and In₂O₃ for CsPbIBr₂ perovskite solar cells (PSCs). XRD confirmed mixed-phase systems, with In₂O₃–WO₃ showing higher crystallinity (49.1 nm), lower defect density, and contracted lattice, promoting superior energy alignment. Optical studies revealed a bandgap (2.63 eV), redshifted absorption, and higher refractive index, enhancing light harvesting and charge transport. TiO₂In₂O₃–WO₃ PSCs achieved improved PCE (11.74 %) compared to TiO₂CeO₂–WO₃ (10.49 %), due to reduced recombination and better EQE. These results demonstrate In₂O₃–WO₃ as promising ETL modification, with potential for further efficiency gains via interface engineering and stability optimization.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"880 ","pages":"Article 142423"},"PeriodicalIF":3.1,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145119274","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":"Cs+–Glycine interactions: Effects of progressive hydration (n = 0–8) on neutral and zwitterionic forms","authors":"Ze-Run Wang,&nbsp;Yuan-Yi Li,&nbsp;Ren-Zhong Li","doi":"10.1016/j.cplett.2025.142422","DOIUrl":"10.1016/j.cplett.2025.142422","url":null,"abstract":"<div><div>Computational studies of Gly·Cs⁺(H₂O)_n clusters (<em>n</em> = 0–8) revealed the solvation-dependent interaction mechanism between glycine (Gly) and Cs⁺ in water. Cs⁺ primarily binds Gly via a bidentate coordination to its carboxylate group. The first four water molecules bridge Cs⁺ and Gly, whereas the fifth to seventh no longer interact directly with Gly. Crucially, adding the eighth water molecule triggers the conversion of glycine from neutral to its zwitterionic form. Advanced theoretical analyses (RDG, AIM, ESP) uncovered a non-monotonic trend in the Cs⁺-Gly interaction strength with increasing hydration, particularly resulting in solvent-separated ion pairing at <em>n</em> = 8.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"880 ","pages":"Article 142422"},"PeriodicalIF":3.1,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057313","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 insights into “D-A-D” type Aza-BODIPY dyes for enhanced photothermal performance","authors":"Dongxia Wu ,&nbsp;Wenxuan Hao ,&nbsp;Qiyan Liu ,&nbsp;Anran Huang ,&nbsp;Honghong Xu ,&nbsp;Zhicheng Xia ,&nbsp;Xu Liu ,&nbsp;Haixiang He","doi":"10.1016/j.cplett.2025.142421","DOIUrl":"10.1016/j.cplett.2025.142421","url":null,"abstract":"<div><div>Developing photothermal agents (PTAs) with both strong near-infrared absorption and high photothermal conversion efficiency is essential for enhancing the efficacy of cancer photothermal therapy (PTT). In this study, theoretical methods are used to systematically investigate the effects of molecular conformation, excited-state behavior, and intermolecular interactions of “D-A-D” type Aza-BODIPY dyes (BDP1, BDP2, BDP3, BDP4) on their near-infrared absorption and photothermal properties. Geometric structure, excited-state data, and frontier molecular orbital analysis reveal that enhancing the electron-donating ability of the donor group at the 1,7-positions of Aza-BODIPY can narrow the HOMO-LUMO gap, driving a redshift in the absorption spectrum. Simultaneously, strong electron-donating groups can induce a photoinduced electron transfer process, facilitating non-radiative decay. Molecular dynamics simulations further reveal the formation of dimer head-to-tail stacking structures for BDP1, BDP2, BDP3, and BDP4, with slip angles indicating the potential for CT-coupled J-aggregation formation. Additionally, enhanced electron-donating ability at the 1,7-positions strengthens π-π stacking, promoting the conversion of non-radiative heat energy. This study elucidates the influence of D-A-D type Aza-BODIPY dyes on photothermal performance and provides a theoretical basis for the design of efficient near-infrared photothermal agents.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"880 ","pages":"Article 142421"},"PeriodicalIF":3.1,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145060988","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 study on the homogeneous and heterogeneous oxidation reactions of Cis-3-hexenyl acetate initiated by ozone","authors":"Ning Tian ,&nbsp;Yuquan Zhu ,&nbsp;Rufang Zhao ,&nbsp;Zia UI Haq Khan ,&nbsp;Jingyu Sun","doi":"10.1016/j.cplett.2025.142398","DOIUrl":"10.1016/j.cplett.2025.142398","url":null,"abstract":"<div><div>This study presented a comprehensive investigation of cis-3-hexenyl acetate (CHA) with ozone. Results showed that the initial major reaction pathway was the cycloaddition of carbon‑carbon double bond of CHA. The predominant Criegee intermediate (CI1) readily interacts with small molecules to form the final products. The total homogeneous degradation rate constant was calculated to be 3.56 × 10⁻¹⁷ cm³ molecules⁻¹ s⁻¹, which was consistent with experimental data. The toxicity results showed an overall decreasing trend. The SiO₂ and Al₂O₃ clusters serve as effective adsorbents that maintain the original reaction mechanism while modifying the reaction kinetics.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"880 ","pages":"Article 142398"},"PeriodicalIF":3.1,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145097222","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 excited state deactivation mechanism of 8-Vinylguanine: Competition between fluorescence and nonadiabatic process","authors":"Wenhui Yan,&nbsp;Yuxuan Liu,&nbsp;Yahui Guo,&nbsp;Yuying Liu,&nbsp;Xiaoqian Li,&nbsp;Shuyang Bao,&nbsp;Zhijie Xu,&nbsp;Li Zhao","doi":"10.1016/j.cplett.2025.142400","DOIUrl":"10.1016/j.cplett.2025.142400","url":null,"abstract":"<div><div>The stable inheritance of genetic information in DNA and RNA relies critically on the exceptional photostability of nucleobases, which rapidly dissipate absorbed UV energy through ultrafast nonradiative pathways. Modifying nucleobases offers a powerful strategy for tuning their photophysical and photochemical properties. 8-Vinylguanine (8vG), a guanine analogue featuring a vinyl substitution at the C8 position, exhibits intense fluorescence upon photoexcitation, distinguishing it from the natural guanine. In this work, we investigate the complex deactivation mechanism of 8vG in its excited state by combining high-level electronic structure calculations with excited-state on-the-fly surface hopping nonadiabatic dynamics simulations. Our results show that nonradiative decay primarily occurs through a ring puckering motion within the guanine moiety, directly competing with fluorescence emission. Consequently, 8vG exhibits a significantly prolonged excited-state lifetime compared to unmodified guanine. This study provides a detailed mechanistic understanding of the competition between fluorescence and nonradiative decay in 8vG, offering fundamental insights for the rational design of bio-inspired photostable systems or fluorescent probes with tunable properties.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"880 ","pages":"Article 142400"},"PeriodicalIF":3.1,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047299","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 insights into the radical scavenging activity of catecholamines in physiological environments: a comprehensive study","authors":"Quan V. Vo ,&nbsp;Vo Thao My ,&nbsp;Nguyen Thi Phuong ,&nbsp;Nguyen Thi Hoa ,&nbsp;Adam Mechler","doi":"10.1016/j.cplett.2025.142393","DOIUrl":"10.1016/j.cplett.2025.142393","url":null,"abstract":"<div><div>In this study, we investigated the antioxidant potency of catecholamines (<strong>CTA</strong>s) using kinetic and thermodynamic models in physiological environments. The results demonstrate that <strong>CTA</strong>s efficiently scavenge HOO^• radicals, with rate constants of 10³–10⁵ M⁻¹ s⁻¹ in nonpolar media and 10⁷–10⁹ M⁻¹ s⁻¹ in aqueous media. The activity order in lipids is 5-hydroxydopamine ≈ 6-hydroxydopamine &gt; epinephrine ≈ dopamine &gt; norepinephrine, while in aqueous solution, it is 5-hydroxydopamine &gt; epinephrine ≈ norepinephrine ≈ 6-hydroxydopamine &gt; dopamine. <strong>CTA</strong>s exhibit superior HOO^• scavenging activity than Trolox, comparable to ascorbic acid and trans-resveratrol, confirming their potent antioxidant properties in physiological conditions.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"880 ","pages":"Article 142393"},"PeriodicalIF":3.1,"publicationDate":"2025-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047303","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":"Inhibitor efficiency of a novel imidazole-based inhibitor for Q235 carbon steel exposed to acidic environments","authors":"Ye Wan,&nbsp;Ning Jiao,&nbsp;Jiahui Lin","doi":"10.1016/j.cplett.2025.142413","DOIUrl":"10.1016/j.cplett.2025.142413","url":null,"abstract":"<div><div>Steel corrosion in the acidic environments poses considerable economic losses and waste of resources. A novel imidazole-based inhibitor was synthesized, and its anti-corrosion performance on Q235 steel were evaluated in 1 M HCl solution. The results of electrochemical impedance spectroscopy and dynamic potential polarization showed that the inhibition efficiencies were more than 97.9 % when the concentration of the IM-M was 300 mg/L. Density functional theory identified the active sites sitting on the imidazole rings and hydrophilic groups of the inhibitor. Molecular dynamics revealed adsorption promotion by the active site preference and the alkyl chain hydrophobicity.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"879 ","pages":"Article 142413"},"PeriodicalIF":3.1,"publicationDate":"2025-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145027344","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}