The geometry, stability, binding energy and electronic properties of (SiO2)n and Ge(SiO2)n clusters (n = 7) have been investigated by Density functional theory(DFT). The results show that the lowest energy structures of Ge(SiO2)n are obtained by adding one Ge on the end site of the O atom or the Si near end site of the O atom in (SiO2)n. The chemical activation of Ge- (SiO2)n is improved compared with (SiO2)n. The calculated second-order difference of energies and fragmentation energies show that the Ge (SiO2)n clusters with n = 2 or 5 are stable.
Abstract：The geometry, stability, binding energy and electronic properties of (SiO2)n and Ge(SiO2)n clusters (n = 7) have been investigated by Density functional theory(DFT). The results show that the lowest energy structures of Ge(SiO2)n are obtained by adding one Ge on the end site of the O atom or the Si near end site of the O atom in (SiO2)n. The chemical activation of Ge- (SiO2)n is improved compared with (SiO2)n. The calculated second-order difference of energies and fragmentation energies show that the Ge (SiO2)n clusters with n = 2 or 5 are stable.
2011, Vol. 30 
