中国物理B ›› 2011, Vol. 20 ›› Issue (6): 63101-063101.doi: 10.1088/1674-1056/20/6/063101

• • 上一篇    下一篇

Structural, electronic and vibrational properties of indium oxide clusters

徐茂杰1, 李振庆1, 王胜利1, 柳效辉1, 窦晓鸣2, 倪一3   

  1. (1)Department of Physics, Shanghai Jiao Tong University, Shanghai 200240, China; (2)Department of Physics, Shanghai Jiao Tong University, Shanghai 200240, China;School of Optical-electrical and Computer Engineering, University of Shanghai for Science and Technology, Shanghai 200093, China;Consolidated Research Institute for Advanced Scie; (3)School of Optical-electrical and Computer Engineering, University of Shanghai for Science and Technology, Shanghai 200093, China
  • 收稿日期:2010-08-09 修回日期:2011-01-06 出版日期:2011-06-15 发布日期:2011-06-15

Structural, electronic and vibrational properties of indium oxide clusters

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    

  1. a Department of Physics, Shanghai Jiao Tong University, Shanghai 200240, China; b School of Optical-electrical and Computer Engineering, University of Shanghai for Science and Technology, Shanghai 200093, China; c Consolidated Research Institute for Advanced Science and Medical Care, Waseda University, Tokyo 162-0041, Japan
  • Received:2010-08-09 Revised:2011-01-06 Online:2011-06-15 Published:2011-06-15

摘要: Geometric, electronic and vibrational properties of the most stable and energetically favourable configurations of indium oxide clusters InmOn (1≤m, n4) 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.

关键词: indium oxide cluster, equilibrium structure, vibrational frequency

Abstract: 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.

Key words: indium oxide cluster, equilibrium structure, vibrational frequency

中图分类号:  (Electronic structure and bonding characteristics)

  • 31.15.ae
31.15.eg (Exchange-correlation functionals (in current density functional theory))