Structural, electronic and vibrational properties of indium oxide clusters

doi:10.1088/1674-1056/20/6/063101

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

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)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

^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/Abstract

摘要： Geometric, electronic and vibrational properties of the most stable and energetically favourable configurations of indium oxide clusters In_mO_n (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.

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 In_mO_n (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))

徐茂杰, 倪一, 李振庆, 王胜利, 柳效辉, 窦晓鸣. Structural, electronic and vibrational properties of indium oxide clusters[J]. 中国物理B, 2011, 20(6): 63101-063101.

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[J]. Chin. Phys. B, 2011, 20(6): 63101-063101.

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Structural, electronic and vibrational properties of indium oxide clusters

Structural, electronic and vibrational properties of indium oxide clusters

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