Aluminum and gallium clusters ? a comparative study using simulated annealing

Abstract

Density functional calculations with simulated annealing have been performed for clusters of aluminum and gallium with up to 10 atoms. There are many local minima in the energy surfaces and numerous stable isomers. As cluster size increases, there is a transition from planar to non-planar structures atn=5. All structures show regular patterns of bond and dihedral angles similar those found in the bulk materials. The bonds in gallium clusters are consistentlyshorter than those in clusters of the lighter element aluminum.