Si₆₀ fullerene-like cage passivated by F and Cl

Abstract

It is generally considered that a bare Si₆₀ fullerene-like cage is geometrically unstable. In this paper, a Si₆₀ fullerene-like cage passivated by F or Cl atoms is investigated by the use of ab initio calculations based on density functional theory. The results show that passivated Si₆₀ cage can be stabilised in a perfect fullerene structure. The geometry, stability and electronic properties for the passivated Si₆₀ cage are discussed.

Keywords:

• Si₆₀
• fullerene
• passivation
• stability

Acknowledgements

The authors would like to thank the Natural Science Foundation of China (No. 60544006), Science and Technology Department Project of Jiangxi Province, PCSIRT project and 973 project (2007CB6130403) for the financial support.