Photoelectron Spectroscopy and Theoretical Study of CrnSi15-n- (n=1-3): Effects of Doping Cr Atoms on the Structural and Magnetic Properties
文献类型:期刊论文
作者 | Yang, Bin; Xu, Xiling1; Zheng, Weijun1; Xu, Hongguang |
刊名 | JOURNAL OF PHYSICAL CHEMISTRY A |
出版日期 | 2018-12-27 |
卷号 | 122期号:51页码:9886-9893 |
ISSN号 | 1089-5639 |
DOI | 10.1021/acs.jpca.8b10588 |
通讯作者 | Xu, Xiling(xlxu@iccas.ac.cn) ; Zheng, Weijun(zhengwj@iccas.ac.cn) |
英文摘要 | CrnSi15-n- (n = 1-3) clusters were investigated by using size-selected anion photoelectron spectroscopy combined with density functional theory calculations. The results show that the most stable structure of CrSi14- is of C-2v symmetry with the Cr atom encapsulated in a Si-14 cage which can be viewed as a boat-shaped Si-10 unit capped by four additional silicon atoms. A large HOMO-LUMO gap of neutral CrSi14 is confirmed based on the photo-electron spectrum of CrSi14- anion. Cr2Si13- has two isomers nearly degenerate in energy: one can be characterized as one Si atom interacting with a Cr2Si12 hexagonal prism while the other can be viewed as one Si atom capping a distorted Cr2Si12 hexagonal antiprism. Cr3Si12- has a D-6d symmetric wheel structure in which three Cr atoms form an axle surrounded by 12 Si atoms. The magnetic moments of CrSi14-, Cr2Si13-, and Cr3Si12- increase from 1 to 3 mu B and then to 7 mu B with the increasing number of Cr atoms in the clusters. The magnetic moments of Cr2Si13- and Cr3Si12- are mainly contributed by the surface Cr atoms. |
WOS关键词 | INDEPENDENT CHEMICAL-SHIFTS ; ELECTRONIC-STRUCTURES ; SILICON CLUSTERS ; BASIS-SETS ; SI ; STABILITY ; METALS ; ANIONS ; RULE ; TI |
资助项目 | National Natural Science Foundation of China[21273246] ; National Natural Science Foundation of China[21103202] ; Chinese Academy of Sciences[QYZDB-SSW-SLH024] ; Beijing Municipal Science & Technology Commission[Z181100004218004] |
WOS研究方向 | Chemistry ; Physics |
语种 | 英语 |
出版者 | AMER CHEMICAL SOC |
WOS记录号 | WOS:000454751300015 |
资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science & Technology Commission ; Beijing Municipal Science & Technology Commission ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science & Technology Commission ; Beijing Municipal Science & Technology Commission ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science & Technology Commission ; Beijing Municipal Science & Technology Commission ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science & Technology Commission ; Beijing Municipal Science & Technology Commission |
源URL | [http://cas-ir.dicp.ac.cn/handle/321008/166302] |
专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
通讯作者 | Xu, Xiling; Zheng, Weijun |
作者单位 | 1.Chinese Acad Sci, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
推荐引用方式 GB/T 7714 | Yang, Bin,Xu, Xiling,Zheng, Weijun,et al. Photoelectron Spectroscopy and Theoretical Study of CrnSi15-n- (n=1-3): Effects of Doping Cr Atoms on the Structural and Magnetic Properties[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(51):9886-9893. |
APA | Yang, Bin,Xu, Xiling,Zheng, Weijun,&Xu, Hongguang.(2018).Photoelectron Spectroscopy and Theoretical Study of CrnSi15-n- (n=1-3): Effects of Doping Cr Atoms on the Structural and Magnetic Properties.JOURNAL OF PHYSICAL CHEMISTRY A,122(51),9886-9893. |
MLA | Yang, Bin,et al."Photoelectron Spectroscopy and Theoretical Study of CrnSi15-n- (n=1-3): Effects of Doping Cr Atoms on the Structural and Magnetic Properties".JOURNAL OF PHYSICAL CHEMISTRY A 122.51(2018):9886-9893. |
入库方式: OAI收割
来源:大连化学物理研究所
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