Structural, electronic and vibrational properties of indium oxide clusters |
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| Authors: | Xu Mao-Jie Niquad Yi Li Zhen-Qing Wang Sheng-Li Liu Xiao-Hui Dou Xiao-Ming |
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| Affiliation: | 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 Science and Medical Care, Waseda University, Tokyo 162-0041, Japan |
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| 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. |
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| Keywords: | indium oxide cluster equilibrium structure vibrational frequency |
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