The structure and stability of Si60 and
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Zhongfang Chen; Haijun Jiao; Gotthard Seifert; Anselm H. C. Horn; Dengke Yu; Tim
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Article
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2003
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John Wiley and Sons
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English
β 124 KB
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Structural studies of fullerene-like Si(60) and Ge(60) cages using ab initio methods were augmented by density functional tight-binding molecular dynamics (DFTB-MD) simulations of finite temperature effects. Neither the perfect I(h) symmetry nor the distorted T(h) structures are true minima. The ene