First principles study of neutral and anionic (medium-size) aluminum nitride clusters: Al < inf> n N < inf> n , n = 7-16

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We report the results of a theoretical study of AlnNn (n = 7-16) clusters that is based on density functional theory. We will focus on the evolution of structural and electronic properties with the cluster size in the stoichiometric AlN clusters considered. The results reveal that the structural and electronic properties tend to evolve toward their respective bulk limits. The rate of evolution is, however, slow due to the hollow globular shape exhibited by the clusters, which introduces large surface effects that dominate the properties studied. We will also discuss the changes induced upon addition of an extra electron to the respective neutral clusters. © 2006 American Chemical Society.

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Journal of Physical Chemistry B