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American Chemical Society, Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 19(107), p. 4508-4514, 2003

DOI: 10.1021/jp022417s

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Theoretical Study of Neutral and Anionic Group III Nitride Clusters:  MnNn(M = Al, Ga, and In;n= 4−6)

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

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Abstract

We report the results of a theoretical study of M n N n (M) Al, Ga, and In; n) 4, 5, 6) neutral and anionic clusters, focusing on the changes in structural and electronic properties upon the addition of an electron to the corresponding neutral clusters. Overall, the extra electron did not induce significant structural changes in Al n N n clusters, whereas it affected significantly the lowest energy configurations of Ga n N n and In n N n clusters. This may be attributed to the dominance of N-N bonds in Ga n N n and In n N n clusters in contrast to the dominance of Al-N bonds in Al n N n clusters. The atomic charge analysis showed that the extra electron is localized on the metal atoms, irrespective of the lowest energy structural configurations of these clusters.