期刊
CHEMPHYSCHEM
卷 15, 期 18, 页码 3987-3993出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201402615
关键词
density functional calculations; cluster compounds; magnetic properties; photoelectron spectroscopy; semiconductors
资金
- Chinese Academy of Sciences [KJCX2-EW-H01]
- National Natural Science Foundation of China [21103202]
A series of cobalt-doped germanium clusters, CoGen-/0 (n = 2-11), are investigated by using anion photoelectron spectroscopy combined with density functional theory calculations. For both anionic and neutral CoGen (n = 2-11) clusters, the critical size of the transition from exo- to endohedral structures is n = 9. Natural population analysis shows that there is electron transfer from the Ge-n framework to the Co atom at n = 7-11 for both anionic and neutral CoGen clusters. The magnetic moments of the anionic and neutral CoGen clusters decrease to the lowest values at n = 10 and 11. The transfer of electrons from the Ge-n framework to the Co atom and the minimization of the magnetic moments are related to the evolution of CoGen structures from exo- to endohedral.
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