摘要
The geometric configurations and electronic structures of AlSn ±（n = 1~10） clusters were studied by the B3LYP（DFT） method at the 6-311G＊＊ level. The changing rules of the ground state structure features, charge transfer and bonding characteristics of the aluminum-sulfur doped clusters were discussed in detail. The ground states of AlSn ±（n 〉 2） are all AlcoreSshell planar or solid double ring structures formed by inserting one Al atom to the Sm and Sn-m（m
The geometric configurations and electronic structures of AlSn ±（n = 1~10） clusters were studied by the B3LYP（DFT） method at the 6-311G＊＊ level. The changing rules of the ground state structure features, charge transfer and bonding characteristics of the aluminum-sulfur doped clusters were discussed in detail. The ground states of AlSn ±（n 〉 2） are all AlcoreSshell planar or solid double ring structures formed by inserting one Al atom to the Sm and Sn-m（m
基金
supported by the Natural Science Foundation of Shanxi Province(No.2012011009-4)
