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 C8 three-dimensional structure, the energy of which is lower than that of the C2v symmetry structure proposed by Kandalam et al. [J. Phys. Chem. B106 (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.