A computational investigation on GenCl- and GenCl (n=1-6) clusters by density functional methods

作者：Han JG^*; Ren ZY; Zhang YW

来源：Chemical Physics, 2004, 305(1-3): 253-258.

DOI：10.1016/j.chemphys.2004.06.057

Geometry optimizations of GenCl- and GenCl (n = 1-6) clusters are performed at the (U)B3LYP/6-31++G(d,p) level. Subsequently, electronic and bonding features of the resulting equilibrium structures are systematically calculated and discussed. The emphasis of this study is placed on electron affinity (EA), fragmentation energy, HOMO-LUMO gap, Ge-Cl bond length as well as stability. More specifically, the impact on internal electron transfer between the Ge-n(-) (Ge-n) subsystem and Cl atom in GenCl- (GenCl) clusters is discussed. In addition, theoretical results of EAs for GenCl (n = 4-6) clusters are in good agreement with experimental results available.

• 出版日期2004-10-25
• 单位西北大学