中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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
DOI10.1021/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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