Study of Lowest Energy Structure About (GaN)n(n=2-10) Clusters

Geometric structure and relative stability of (GaN)(n)(n = 2-10) clusters were studied with the density functional-theory with 6-31G* basis sets of B3LYP. The geometnic structures of ground state of (GaN)(n)(n = 2-10) clusters were obtained. The bond properties, photoelectron energy spectroscopy and polarizability of the isomers of (GaN)(n)(n = 2-10) clusters were calculated and analyzed. The results show that among the (GaN)(n)(n = 2-10) clusters, Ga5N5, Ga9N9 are more stable. The most structures of optimized (GaN)(n)(n <= 5) clusters are planar structure, and N-N bonds play a crucial role in stabilizing cluster. When n > 6, the structures of optimized (GaN)(n)(n = 2-10) clusters are spacial structure. The Clusters exist in a large number of Ga-N bonds and form multi-ring structure, the ring structures of Ga and N play an important role with the increase of the number of total atoms.