Density functional calculations of small anionic clusters of group III nitrides

Document Type

Article

Publication Date

1-9-2003

Abstract

In this paper, we study the changes in the structural, vibrational, bonding, and electronic properties of small clusters of the group III nitrides when an electron is added to the neutral clusters. The results, based on density functional calculations, reveal that the addition of an electron induces significant structural changes in the neutral cluster configurations. The atomic charge analysis suggests that the added electron is located over the metallic atoms in dimers and trimers and equally shared by metal and nitrogen atoms in monomers. The calculated electron affinity values depend on both the cations and the structural configuration in these clusters.

Publication Title

Journal of Physical Chemistry A

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