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 structur...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.展开更多
基金Project supported by the foundation start up for high level talents of Shihezi university (No. RCZX200747)
文摘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.
