Study of structure characteristics of the Ga8As8 cluster

We have investigated the structures and energies of Ga8As8 clusters using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO MD) calculations. 10 stable structures were obtained for Ga8As8 clusters including the ring structure considered by Sun et al. [Chem. Phys. Lett. 381 (2003) 397]. More importantly, we got a new ground state structure, the cage-like structure with an As atom inside, the energy of which is far lower than the ring structure. Furthermore, we found that the ground state structure presents semiconductor-like properties through the calculation of the density of states.