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 in | Chinese physics B Vol. 20; no. 6; pp. 165 - 173 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
IOP Publishing
01.06.2011
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| Subjects | |
| Online Access | Get full text |
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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. |
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| 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 ObjectType-Feature-1 content type line 23 ObjectType-Article-1 ObjectType-Feature-2 |
| ISSN: | 1674-1056 2058-3834 |
| DOI: | 10.1088/1674-1056/20/6/063101 |