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Control of nucleation density of 2D α-GeTe nanosheets with ferroelectric properties
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-07 DOI: 10.1016/j.cplett.2025.142031
Zhaxi Suonan , Shuo Mi , Chang Li , Hanxiang Wu , Huiwen Xu , Zhihai Cheng , Fei Pang
{"title":"Control of nucleation density of 2D α-GeTe nanosheets with ferroelectric properties","authors":"Zhaxi Suonan ,&nbsp;Shuo Mi ,&nbsp;Chang Li ,&nbsp;Hanxiang Wu ,&nbsp;Huiwen Xu ,&nbsp;Zhihai Cheng ,&nbsp;Fei Pang","doi":"10.1016/j.cplett.2025.142031","DOIUrl":"10.1016/j.cplett.2025.142031","url":null,"abstract":"<div><div>In this work, we systematically investigated temperature and time of substrate pre-annealing on the growth of GeTe nanosheets by chemical vapor deposition. It was found that thermal annealing in air was a useful way to reduce the density of nucleation site. As a result, the lateral size of nanosheets increased from ∼5 μm to ∼30 μm by increasing the temperature of pre-annealing. Meanwhile, the increasement of pre-annealing time increased lateral size from ∼5 μm to ∼28 μm. Furthermore, α-GeTe nanosheets hold room-temperature ferroelectric properties. This provides an effective method to control the growth of 2D ferroelectric materials on mica.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142031"},"PeriodicalIF":2.8,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143611716","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
Unique band trends in intrinsic direct-gap AlGeX (X = S, Se, Te) monolayers
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-05 DOI: 10.1016/j.cplett.2025.142026
Xun Ge, Lei Zhang, Xiaoshuang Chen, Xiaohao Zhou
{"title":"Unique band trends in intrinsic direct-gap AlGeX (X = S, Se, Te) monolayers","authors":"Xun Ge,&nbsp;Lei Zhang,&nbsp;Xiaoshuang Chen,&nbsp;Xiaohao Zhou","doi":"10.1016/j.cplett.2025.142026","DOIUrl":"10.1016/j.cplett.2025.142026","url":null,"abstract":"<div><div>In this work, the structure, stability, and electronic properties of novel AlGeX (X = S, Se, Te) monolayers are investigated using first-principles calculations. Our calculations show that all AlGeX are stable and transition-allowed direct-gap semiconductors, with band gaps of AlGeS, AlGeSe, and AlGeTe calculated to be 0.838, 1.277, and 1.421 eV at the HSE06 + SOC level, respectively. The phenomenon that gaps of AlGeX compounds increase abnormally as chalcogen (X) becomes heavier is further analyzed by projected band structures and crystal orbital Hamilton population (COHP). This study suggests that AlGeX monolayers might be promising materials for future electronic and optoelectronic devices.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142026"},"PeriodicalIF":2.8,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143592336","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
Stepwise electrodeposition of L1₀-FePt thick films optimized by appropriate deposition voltage and annealing temperature
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-05 DOI: 10.1016/j.cplett.2025.142029
Qunxi Wang , Yanhui Wu , Hui Zheng
{"title":"Stepwise electrodeposition of L1₀-FePt thick films optimized by appropriate deposition voltage and annealing temperature","authors":"Qunxi Wang ,&nbsp;Yanhui Wu ,&nbsp;Hui Zheng","doi":"10.1016/j.cplett.2025.142029","DOIUrl":"10.1016/j.cplett.2025.142029","url":null,"abstract":"<div><div>This study explores a novel approach to fabricating FePt thick films through stepwise electrodeposition, optimized by appropriate deposition voltage and annealing temperature. By carefully controlling these parameters, the FePt films achieved a near-equiatomic composition. The coercivity (<strong><em>H</em></strong>c) of the films exhibits a positive correlation with annealing temperature, reaching a peak value of 11,600 Oe at 900 °C, which is primarily attributed to the enhanced development of the L1₀-ordered FePt phase. Furthermore, the growth and recrystallization behavior of FePt thick films were studied using an innovative stepwise electrodeposition process combined with microwave pretreatment, which significantly improved the structural uniformity and magnetic properties of the films. After 11 h of stepwise electrodeposition, L1₀-FePt thick films with a thicknesses of 5.8 μm and an <strong><em>H</em></strong>c of 9100 Oe were obtained. This work demonstrates that optimizing the deposition and annealing processes is an effective strategy for fabricating high-performance L1₀-FePt thick films via electrodeposition, broadening their potential applications in high-density magnetic storage, spintronic devices, and other advanced technologies.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142029"},"PeriodicalIF":2.8,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578809","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
A highly diverse and dccurate database of 3366 total atomization energies calculated at the CCSD(T)/CBS level by means of W1-F12 theory
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-05 DOI: 10.1016/j.cplett.2025.142030
Amir Karton
{"title":"A highly diverse and dccurate database of 3366 total atomization energies calculated at the CCSD(T)/CBS level by means of W1-F12 theory","authors":"Amir Karton","doi":"10.1016/j.cplett.2025.142030","DOIUrl":"10.1016/j.cplett.2025.142030","url":null,"abstract":"<div><div>The total atomization energy (TAE) is the most challenging thermochemical property for benchmarking density functional theory (DFT). We obtain the TAEs of 3366 molecules consisting of up to eight non‑hydrogen atoms from the GDB-9 database at the CCSD(T)/CBS level using the high-level W1-F12 theory. This represents the largest and most diverse database of TAEs with confident sub-chemical accuracy for organic molecules. This database is used to assess the performance of 32 DFT functionals. The best-performing method from each rung of Jacob's Ladder is (mean-absolute-deviation in parentheses): pure-GGA B97-D (10.0), meta-GGA B97M-V (2.9), hybrid-GGA CAM-B3LYP-D4 (4.0), and hybrid-meta-GGA M06-2X (1.8 kcal mol<sup>−1</sup>).</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142030"},"PeriodicalIF":2.8,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143611718","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
Impact of symmetry and chain length on the excitonic, electronic, and optical characteristics of Dion-Jacobson phase perovskites
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-04 DOI: 10.1016/j.cplett.2025.142032
Zhonghai Lin , Ruiyang Zeng , Pingjian Wang , Mengdi Liu , Min Liu , Zhuo Chen , Hangwen Qu , Huitian Du , Zhuhui Qiao
{"title":"Impact of symmetry and chain length on the excitonic, electronic, and optical characteristics of Dion-Jacobson phase perovskites","authors":"Zhonghai Lin ,&nbsp;Ruiyang Zeng ,&nbsp;Pingjian Wang ,&nbsp;Mengdi Liu ,&nbsp;Min Liu ,&nbsp;Zhuo Chen ,&nbsp;Hangwen Qu ,&nbsp;Huitian Du ,&nbsp;Zhuhui Qiao","doi":"10.1016/j.cplett.2025.142032","DOIUrl":"10.1016/j.cplett.2025.142032","url":null,"abstract":"<div><div>Dion-Jacobson phase halide perovskites have attracted significant attention due to their excellent chemical stability and charge transport properties. As the asymmetry of the organic ligands increases (PDA-DMPD-N-MPDA), the band gap gradually widens. Density of states analysis indicates that this widening is primarily attributed to the contribution from [PbI<sub>6</sub>]<sup>4−</sup> octahedra. The excitons are located near the conduction band minimum (CBM) and the valence band maximum (VBM), with binding energy increasing with ligand chain length, following the trend: PDAPbI<sub>4</sub> (0.048 eV)-DMPDPbI<sub>4</sub> (0.259 eV)-N-MPDAPbI<sub>4</sub> (0.273 eV). The absorption spectra show that the perovskites with asymmetric ligands exhibit stronger absorption in the visible region.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142032"},"PeriodicalIF":2.8,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600848","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
Study of NO, CO, and CO2 gas adsorption on Ni-doped ZnO monolayers for sensing applications
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-01 DOI: 10.1016/j.cplett.2025.142020
Hoang Van Ngoc, Huynh Thi Phuong Thuy
{"title":"Study of NO, CO, and CO2 gas adsorption on Ni-doped ZnO monolayers for sensing applications","authors":"Hoang Van Ngoc,&nbsp;Huynh Thi Phuong Thuy","doi":"10.1016/j.cplett.2025.142020","DOIUrl":"10.1016/j.cplett.2025.142020","url":null,"abstract":"<div><div>This study explores the adsorption behavior of NO, CO, and CO<sub>2</sub> gases on two-dimensional Ni-doped ZnO (NiZnO) monolayers using density functional theory (DFT) and the VASP framework. The pristine NiZnO monolayer exhibits semi-metallic behavior and retains a planar, graphene-like structure post-adsorption, while adsorption induces metallicity. Magnetic analysis shows a quenching of the total magnetic moment in the CO<sub>2</sub>-adsorbed structure. Optical studies reveal strong absorption in the near-UV region, with significant electron-hole density generation. These findings highlight the potential of NiZnO monolayers for nanoscale gas sensing and optoelectronic applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142020"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552027","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
Theoretical study on reaction kinetics of CH3NO and H/CH3 radicals
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-01 DOI: 10.1016/j.cplett.2025.141988
Junhui Yang , Chong Li , Jida Zhang , Sheng Li , Rongfeng Sun , Yanlei Shang
{"title":"Theoretical study on reaction kinetics of CH3NO and H/CH3 radicals","authors":"Junhui Yang ,&nbsp;Chong Li ,&nbsp;Jida Zhang ,&nbsp;Sheng Li ,&nbsp;Rongfeng Sun ,&nbsp;Yanlei Shang","doi":"10.1016/j.cplett.2025.141988","DOIUrl":"10.1016/j.cplett.2025.141988","url":null,"abstract":"<div><div>Current work presents a theoretical investigation on the reaction kinetics of CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>NO and H/CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> radicals. The potential energy surfaces are determined at the DLPNO-CCSD(T)/CBS(T-Q)//M08-HX/ma-TZVP level of theory. The advanced MS-CVT/SCT method is used to compute the rate constants of important channels, while the pressure effect on the effective rate constants is also explored using the RRKM/ME method. Kinetic calculations suggest that the radical addition to the N atom is nearly exclusive and dominates the reactions CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>NO + H/CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. Besides the major bimolecular products CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and HNO, more attention should be paid to the combustion chemistry subset of stable adduct intermediates.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 141988"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529752","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
Computational investigation about photo-induced hydrogen bonding interactions and excited state double proton transfer behaviors for alkali substituted BPOH compounds
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-01 DOI: 10.1016/j.cplett.2025.142021
Zibo Shen , Chang Liu , Yuanyuan Zhou , Jinfeng Zhao , Jiahe Chen
{"title":"Computational investigation about photo-induced hydrogen bonding interactions and excited state double proton transfer behaviors for alkali substituted BPOH compounds","authors":"Zibo Shen ,&nbsp;Chang Liu ,&nbsp;Yuanyuan Zhou ,&nbsp;Jinfeng Zhao ,&nbsp;Jiahe Chen","doi":"10.1016/j.cplett.2025.142021","DOIUrl":"10.1016/j.cplett.2025.142021","url":null,"abstract":"<div><div>In the present work, given the significant influence of substituents on molecular characteristics, we focus on investigating the excited state dynamics of 2,2′-bipyridyl-3,3′-diol-5,5′-dicarboxylic acid (BPOH-COOH) derivatives. All theoretical calculations are primarily carried out using DFT and TDDFT methods. In this study, we explicitly prove that the influence of -COOR substituent with different group IA elements on the ESIPT process of BPOH system. Furthermore, we investigate excited-state double proton transfer (ESDPT) process of BPOH via analysis about our constructed S<sub>1</sub>-state potential energy surface (PES) and demonstrate the alkali-regulated stepwise ESDPT mechanism for BPOH system.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142021"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552028","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
Global warming potentials of two C9-perfluoroalkenes
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-01 DOI: 10.1016/j.cplett.2025.142025
Sheng Qin, Jiangping Wu, Ruipeng Zheng, Xiaobin Du, Qiyan Zhang
{"title":"Global warming potentials of two C9-perfluoroalkenes","authors":"Sheng Qin,&nbsp;Jiangping Wu,&nbsp;Ruipeng Zheng,&nbsp;Xiaobin Du,&nbsp;Qiyan Zhang","doi":"10.1016/j.cplett.2025.142025","DOIUrl":"10.1016/j.cplett.2025.142025","url":null,"abstract":"<div><div>The vapour phase reactions of perfluoro(3-isopropyl-4-methyl-2-pentene) (T2) and perfluoro(2,4-dimethyl-3-ethyl-2-pentene) (T3) with OH were investigated at 272 and 298 K by the relative rate method. The rate constants for the reaction of T2 and T3 with OH were measured to be 8.56 × 10<sup>−15</sup> and 1.19 × 10<sup>−15</sup> cm<sup>3</sup>molecule<sup>- 1</sup>s<sup>- 1</sup> at 298 K, respectively. The atmospheric lifetimes of T2 and T3 were estimated to be 4.7 and 39 years, while their radiative efficiency was determined to be 0.658 and 0.747 Wm<sup>−2</sup> ppb<sup>−1</sup>, respectively. The 100-year global warming potentials of T2 and T3 were estimated to be 430 and 3800, respectively.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142025"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562600","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
Barbituric acid derivative supramolecular assembly as a matrix for oxygen-sensitive photodriven formation of superoxide and carbon-centered radicals
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-28 DOI: 10.1016/j.cplett.2025.141957
Alexandra A. Timralieva , Natalia A. Chumakova , Alexander V. Fionov , Elizaveta A. Konstantinova , Ruslan B. Zaripov , Maxim A. Demekhin , Maxim E. Radchenko , Alexander S. Novikov , Sergey O. Travin , Alexander I. Kokorin , Ekaterina V. Skorb
{"title":"Barbituric acid derivative supramolecular assembly as a matrix for oxygen-sensitive photodriven formation of superoxide and carbon-centered radicals","authors":"Alexandra A. Timralieva ,&nbsp;Natalia A. Chumakova ,&nbsp;Alexander V. Fionov ,&nbsp;Elizaveta A. Konstantinova ,&nbsp;Ruslan B. Zaripov ,&nbsp;Maxim A. Demekhin ,&nbsp;Maxim E. Radchenko ,&nbsp;Alexander S. Novikov ,&nbsp;Sergey O. Travin ,&nbsp;Alexander I. Kokorin ,&nbsp;Ekaterina V. Skorb","doi":"10.1016/j.cplett.2025.141957","DOIUrl":"10.1016/j.cplett.2025.141957","url":null,"abstract":"<div><div>Supramolecular system of native barbituric acid and its 1,3-dimethyl derivative with melamine was studied using continuous-wave Q-band EPR spectroscopy. For separation of EPR signals, a special mathematical method was developed and applied. One axial symmetry signal and three singlet signals were detected and interpreted as belonging to superoxide radical and C-centered radicals, correspondingly. Radical activity of the system and predominance of specific radical centers were found to depend on compounds ratio, pH and light irradiation as well as samples storage time and oxygen presence. Quantum chemical calculations were performed to propose the localization of C-centered radicals in both supramolecular systems.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 141957"},"PeriodicalIF":2.8,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578810","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
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