Structural and electronic properties of neutral and ionic GanOn clusters with n = 4-7

Document Type

Article

Publication Date

3-16-2006

Department

Department of Physics

Abstract

We report the results of a theoretical study of neutral, anionic, and cationic Ga nO n clusters (n = 4-7), focusing on their ground-state configurations, stability, and electronic properties. The structural motif of these small gallium oxide clusters appears to be a rhombus or a hexagonal ring with alternate gallium and oxygen atoms. With the increase in the cluster size from Ga 4O 4 to Ga 7O 7, the ground-state configurations show a transition from planar to quasi-planar to three-dimensional structure that maximizes the number of ionic metal-oxygen bonds in the cluster. The ionization-induced distortions in the ground state of the respective neutral clusters are small. However, the nature of the LUMO orbital of the neutral isomers is found to be a key factor in determining the ordering of the low-lying isomers of the corresponding anionic clusters. A sequential addition of a GaO unit to the GaO monomer initially increases the binding energy, though values of the ionization potential and the electron affinity do not show any systematic variation in these clusters.

Publication Title

Journal of Physical Chemistry A

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