Theoretical study of structures of Ga5N5 cluster

The structures and energies of a Ga5N5 cluster have been calculated using a full-potential linear-muffin-tin-orbital (FP-LMTO) method, combined with molecular dynamics technique. Twenty-four structures for a Ga5N5 cluster have been obtained. The most stable structure is a C1 planar structure with a N3 subunit. The Ga5N5 clusters show a preference for a N3 subunit, revealing the same behavior as in the Ga3N3 and Ga4N4 clusters. The existence of strong N-N bonds dominates the structure of a Ga5N5 cluster. Through the calculation of the density of states we found that the most stable structure of Ga5N5 clusters presented semiconductor-like properties