We have investigated the structures and energies of a Ga6As6 cluster using
full-potential linear-muffin-tin-orbital molecular-dynamics calculations. 9
stable structures were obtained for a Ga6As6 cluster, including the struct
ure, a cube with two capped Ga-As pairs considered by Yi (Chem. Phys. Lett.
325 (2000) 269), who used the Car-Parrinello method based on the pseudopot
ential method and the local density functional formalism. However, the grou
nd state we obtained is a distorted structure of a bicapped pentaprism, the
energy of which is lower than that of Yi. Furthermore, we found the struct
ure al presented semiconductor-like properties through the calculation of t
he density of states. (C) 2001 Published by Elsevier Science B.V.