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Chin. Phys. B, 2011, Vol. 20(6): 063101    DOI: 10.1088/1674-1056/20/6/063101

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 
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
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.
Keywords:  indium oxide cluster      equilibrium structure      vibrational frequency  
Received:  09 August 2010      Revised:  06 January 2011      Accepted manuscript online: 
PACS: (Electronic structure and bonding characteristics) (Exchange-correlation functionals (in current density functional theory))  

Cite this article: 

Xu Mao-Jie (徐茂杰), Niquad Yi (倪一), Li Zhen-Qing (李振庆), Wang Sheng-Li (王胜利), Liu Xiao-Hui (柳效辉), Dou Xiao-Ming (窦晓鸣) Structural, electronic and vibrational properties of indium oxide clusters 2011 Chin. Phys. B 20 063101

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