Electronic structure of Ga84 cluster compounds -: art. no. 235404

Density functional calculations were carried out to study large bare and ligated gallium clusters and their packing in a three-dimensional crystal structure. In the single clusters, the electronic states are delocalized over the whole cluster and the gallium atoms exhibit no noticeable charge. Band-structure calculations of the crystal do not yield any significant dispersion of the electronic bands. Thus it is concluded that the observed macroscopic electric conductivity is mediated by a hopping mechanism between the clusters rather than by the presence of states, which are delocalized over the whole crystal.