Structural, electronic and vibrational properties of indium oxide clusters

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 tr...

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Published inChinese physics B Vol. 20; no. 6; pp. 165 - 173
Main Author 徐茂杰 倪一 李振庆 王胜利 柳效辉 窦晓鸣
Format Journal Article
LanguageEnglish
Published IOP Publishing 01.06.2011
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Summary: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.
Bibliography:Xu Mao-Jie, Ni Yi, Li Zhen-Qing, Wang Sheng-Li, Liu Xiao-Hui, and Dou Xiao-Ming( 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
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.
indium oxide cluster, equilibrium structure, vibrational frequency
11-5639/O4
ObjectType-Article-2
SourceType-Scholarly Journals-1
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content type line 23
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ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/20/6/063101