Density functional calculations on the structures of small zinc clusters

Abstract

The geometries and the electronic structures of the small zinc clusters Zn 2-Zn 6 have been studied by the ab initio density-functional method with an ultrasoft pseudopotential. The ground state of Zn 2 is found to be stable with a bond length of 2.80 Å. Zn 4-Zn 6 clusters have larger dissociation energies per atom than Zn 2-Zn 3 clusters. The zinc clusters also show a tendency to prefer compact geometric structures.