摘要
A large number of the isomers of neutral and ionic Snn（n=2-15） clusters have been designed and optimized at the level of MP2/LANL2DZ with the aid of the Gaussian 09 software package. The most stable geometric structures of ionic（cationic and anionic） Sn clusters have been compared with the corresponding neutral geometries. Most structures of Snn＋ and Snn are similar to each other except for the structures of those with n=5, 11 and 15; while the anions Snn- are almost different from Snn clusters with n=9--15 except for Sn12- and Snl4-. The electronic properties have been calculated, including binding energy, second difference in energy, HOMO-LUMO gaps, ionization potentials, and electron affinities.
A large number of the isomers of neutral and ionic Snn（n=2-15） clusters have been designed and optimized at the level of MP2/LANL2DZ with the aid of the Gaussian 09 software package. The most stable geometric structures of ionic（cationic and anionic） Sn clusters have been compared with the corresponding neutral geometries. Most structures of Snn＋ and Snn are similar to each other except for the structures of those with n=5, 11 and 15; while the anions Snn- are almost different from Snn clusters with n=9--15 except for Sn12- and Snl4-. The electronic properties have been calculated, including binding energy, second difference in energy, HOMO-LUMO gaps, ionization potentials, and electron affinities.
基金
Supported by the National Natural Science Foundation of China（No.21273122）.
