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Wiley-VCH Verlag, ChemInform, 11(34), 2003

DOI: 10.1002/chin.200311002

American Chemical Society, The Journal of Physical Chemistry A, 1(107), p. 191-197, 2002

DOI: 10.1021/jp022202i

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Density Functional Calculations of Small Anionic Clusters of Group III Nitrides

Journal article published in 2003 by Aurora Costales ORCID, Ravindra Pandey
This paper is available in a repository.
This paper is available in a repository.

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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.