Structural, electronic and vibrational properties of indium oxide clusters

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

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.

Keywords: indium oxide cluster equilibrium structure vibrational frequency

Received: 09 August 2010
Revised: 06 January 2011
Accepted manuscript online:

PACS:	31.15.ae	(Electronic structure and bonding characteristics)
	31.15.eg	(Exchange-correlation functionals (in current density functional theory))

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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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