American Chemical Society, Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 19(107), p. 4508-4514, 2003
DOI: 10.1021/jp022417s
Full text: Download
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.