期刊
PHYSICAL REVIEW LETTERS
卷 90, 期 13, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.90.135503
关键词
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A comprehensive search for the stable geometries of bare Si-60 and Si-60 supported on a C-60 fullerene was carried out using first principles calculations based on density functional theory. In contrast to previous theoretical studies and in agreement with recent experiments, we show that Si-60 and C-60@Si-60 clusters are unstable in the fullerenelike cage structure. However, Si-60 cage can be stabilized by including within it, as endohedral units, small magic clusters such as Al12X (X = Si, Ge, Sn, Pb) and Ba@Si-20.
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