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American Chemical Society, Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 31(109), p. 14836-14844, 2005

DOI: 10.1021/jp050801u

Wiley-VCH Verlag, ChemInform, 46(36), 2005

DOI: 10.1002/chin.200546001

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Structural, Energetic, Electronic, Bonding, and Vibrational Properties of Ga3O, Ga3O2, Ga3O3, Ga2O3, and GaO3Clusters

Journal article published in 2005 by S. Gowtham, Mrinalini Deshpande, Aurora Costales ORCID, Ravindra Pandey
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The results of density functional theory based calculations on Ga3O, Ga3O2, Ga3O3, Ga2O3, and GaO3 clusters are reported here. A preference for planar arrangement of the constituent atoms maximizing the ionic interactions is found in the ground state of the clusters considered. The sequential oxidation of the metal-excess clusters increases the binding energy, but the sequential removal of a metal atom from the oxygen-excess clusters decreases the binding energy. The increase in the oxygen to metal ratio in these clusters is accompanied by increase in both electron affinity and ionization potential. The ionization induced structural distortions in the neutral clusters are relatively small, except those for Ga3O2. In anionic (cationic) clusters, the added (ionized) electron is shared by the Ga atoms, except in the case of GaO3. The vibrational frequencies and charge density analysis reveal the importance of the ionic Ga-O bond in stabilizing the gallium oxide clusters considered in this study.