Stability of neutral and charged Si<sub>50</sub> cage and stacked structure and in comparison with Si<sub>60</sub> structures期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Stability of neutral and charged Si₅₀ cage and stacked structure and in comparison with Si₆₀ structures

Authors:	Bao-xing Li Pei-lin Cao Bin Song Zhe-zhen Ye

Affiliation:	^a Department of Physics and State Key Laboratory of Silicon Material, Zhejiang University, Hangzhou, Zhejiang 310027, People's Republic of China ^b Department of Physics, Hangzhou Teachers College, Hangzhou, Zhejiang 310012, People's Republic of China

Abstract:	We have performed calculations on the fullerene cage and stacked structures of neutral and ionic Si₅₀ cluster by full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method. It is found that the neutral and charged fullerene cages relax into distorted structures resembling puckered balls. Their electronic structures are remarkably similar besides their geometrical structures. However, the relaxed cages are still not so stable as the stacked structure built from tricapped trigonal prism. By comparison, for the fullerene cages and stacked structures of neutral and ionic Si₆₀ cluster, similar characteristics are found.

Keywords:	Fullerene cage Stacked structure Silicon cluster
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