ELECTRONIC STRUCTURES AND GEOMETRY OF THE Al12Si CLUSTER SOLID

The electronic structures and geometry of a solid assembled out of cubic close packing of Al₁₂Si clusters have been studied with an ab initio pseudopotential method and within the local density functional theory. Both the lattice constant of the solid formed and the atomic geometry of the clusters in it have been optimized through the ab initio method without adjustable variables. Our results show that the crystal composed of Al₁₂Si clusters is a metal rather than a semiconductor. Interactions between Al₁₂Si clusters in the solid are strong and the clusters are no longer inert under crystal field.