Abstract
The lowest-energy structures were obtained for Ga n N n clusters ( n = 4–12) using gradient-corrected density functional theory. For each cluster size, a number of structural isomers were constructed and optimized. Crossover from ring to cage-like structures were found at Ga 8N 8. The observed cage-like configurations consisting of six-membered rings with gallium–nitrogen alternative arrangement can be viewed as embryo of wurtzite structure of gallium nitride crystal. The size-dependence of cluster properties such as binding energy, HOMO–LUMO gaps, ionization potentials, electron affinities, and Mulliken charges have been computed and analyzed. The bonding characteristics of the Ga n N n clusters were discussed.
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