Title

Theoretical study of small clusters of indium oxide: InO, In₂O, InO₂, In₂O₂

Authors

Saikat Mukhopadhyay, Michigan Technological University
Gowtham S, Michigan Technological UniversityFollow
Ravindra Pandey, Michigan Technological UniversityFollow
Aurora Costales, Universidad de Oviedo

Document Type

Article

Publication Date

2-21-2010

Abstract

The structural, vibrational and electronic properties of small clusters of indium oxide (In_mO_n; m; n = 1, 2) in the neutral and the ionic state are studied using first-principles method based on density functional theory. The linear structures are preferred over all the other possible structures for the neutral InO clusters. The structural deformations and the instability in InO, In₂O; InO₂ and In₂O₂ are relatively higher when an electron is removed than the case when an electron is added to it. In₂O, with negative electron affinity, is predicted to be highly unstable. The calculated results suggest that the neutral InO clusters are likely to become unstable when the metal to oxygen ratio is larger than unity.

Publisher's Statement

© 2010 Elsevier Ltd. Publisher's version of record: http://dx.doi.org/10.1016/j.theochem.2010.02.016

Publication Title

Journal of Molecular Structure: THEOCHEM

Recommended Citation

Mukhopadhyay, S., S, G., Pandey, R., & Costales, A. (2010). Theoretical study of small clusters of indium oxide: InO, In₂O, InO₂, In₂O₂. Journal of Molecular Structure: THEOCHEM, 948(1-3), 31-35. http://doi.org/10.1016/j.theochem.2010.02.016
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