Ab initio approach to the structure and dynamics of metallofullerenes

被引：0
|
作者：
W. Andreoni
A. Curioni
机构：
[1] IBM Research Division,
[2] Zurich Research Laboratory,undefined
[3] CH-8803 Rüschlikon,undefined
[4] Switzerland,undefined
来源：
Applied Physics A | 1998年 / 66卷
关键词：
PACS: 71-20Tx; 78.30.Na; 81.05Tp; 61.48.+c;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
, and La@C82. Structural, electronic, and vibrational properties are determined and compared with experiment whenever possible. In the C60 case, clear characteristic and measurable features are found that distinguish between exo- and endo-complexes. Also in C82, fingerprints of the presence of the guest atom, its position, and charge state are identified in measurable spectra, as well as of the structure of the cage.
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页码：299 / 306
页数：7
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