Density Functional Theory Study on the Structural and Electronic Properties of Ge(SiO2)(n) Clusters

作者：Ge Gui-Xian^*; Yan Hong-Xia; Jing Qun; Zhou Long; Cao Hai-Bin; Zhang Jian-Jun

来源：Chinese Journal of Structural Chemistry, 2011, 30(6): 913-919.

• (SiO2)(n) and Ge (SiO2)(n) clusters
• geometries
• electronic properties

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.

• 出版日期2011
• 单位石河子大学