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 |
| 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 |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000454751300015 |
| 出版者 | AMER CHEMICAL SOC |
| 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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