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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, Hongguang; Xu, Xiling1; Zheng, Weijun1
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
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
语种英语
出版者AMER CHEMICAL SOC
WOS记录号WOS:000454751300015
URI标识http://www.irgrid.ac.cn/handle/1471x/2372914
专题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, Hongguang,Xu, Xiling,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, Hongguang,Xu, Xiling,&Zheng, Weijun.(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.

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来源:大连化学物理研究所

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