%A 葛桂贤;闫红霞;井群;周 龙;曹海宾;张建军
%T Density functional theory study on structural and electronic
%0 Journal Article
%D 2011
%J 结构化学
%R
%P 913-919
%V 30
%N 6
%U {http://manu30.magtech.com.cn/jghx/CN/abstract/article_95.shtml}
%8 2011-06-15
%X The geometry, stability, binding energy and electronic properties of (SiO_{2})_{n} and Ge(SiO_{2})_{n} clusters (*n *= 7) have been investigated by Density functional theory(DFT). The results show that the lowest energy structures of Ge(SiO_{2})_{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 (SiO_{2})_{n}. The chemical activation of Ge- (SiO_{2})_{n} is improved compared with (SiO_{2})_{n}. The calculated second-order difference of energies and fragmentation energies show that the Ge (SiO_{2})_{n }clusters with *n *= 2 or 5 are stable.