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.
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