中国物理B ›› 2011, Vol. 20 ›› Issue (6): 63101-063101.doi: 10.1088/1674-1056/20/6/063101
徐茂杰1, 李振庆1, 王胜利1, 柳效辉1, 窦晓鸣2, 倪一3
Xu Mao-Jie (徐茂杰)a, Ni Yi (倪一)b, Li Zhen-Qing (李振庆)a, Wang Sheng-Li (王胜利)a, Liu Xiao-Hui (柳效辉)a, Dou Xiao-Ming (窦晓鸣)bac
摘要: Geometric, electronic and vibrational properties of the most stable and energetically favourable configurations of indium oxide clusters InmOn (1≤m, n≤4) are investigated using density functional theory. The lowest energy geometries prefer the planar arrangement of the constituent atoms with a trend to maximize the number of ionic In-O bonds. Due to the charge transfer from In to O atoms, the electrostatic repulsion occurs between the atoms with the same kind of charge. The minimization of electrostatic repulsion and the maximization of In-O bond number compete between each other and determine the location of the isometric total energy. The most stable linear In-O-In-O structure of In2O2 cluster is attributed to the reduced electrostatic repulsive energy at the expense of In-O bond number, while the lowest energy rhombus-like structure of In2O3 cluster reflects the maximized number of In-O bonds. Furthermore, the vibrational frequencies of the lowest energy clusters are calculated and compared with the available experimental results. The energy gap and the charge density distribution for clusters with varying oxygen/indium ratio are also discussed.
中图分类号: (Electronic structure and bonding characteristics)