期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 122, 期 51, 页码 9886-9893出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.8b10588
关键词
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资金
- National Natural Science Foundation of China [21273246, 21103202]
- Chinese Academy of Sciences [QYZDB-SSW-SLH024]
- Beijing Municipal Science & Technology Commission [Z181100004218004]
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.
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