Theoretical Analysis of Structures of Ga₄N₄ Clusters

The structures and energies of a Ga₄N₄ cluster have been calculated using a full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO MD) method. We obtained twenty-four structures for a Ga₄N₄ cluster. The most stable structure we obtained is a C_s three-dimensional structure, the energy of which is lower than that of the C_2v symmetry structure proposed by Kandalam et al. J. Phys. Chem. B 106(2002) 1945 The calculated results show that the isomer with an N₃ subunit is preferred, supporting the previous result made by Kandalam et al. We found that the most stable structure of Ga₄N₄ clusters presented semiconductor-like properties through the calculation of the density of states.