Density functional studies of magic clusters Ga13M(M = Li, Na, K, and Rb)

Abstract

Density functional studies are performed on the structures, stabilities, electronic properties, and polarizabilities of the Ga13M(M=Li, Na, K, and Rb) clusters, which have closed electronic shell structures, enhanced stabilities, large HOMO–LUMO energy gaps, high vertical ionization potentials, and low vertical electron affinities. All of these properties are characteristic of a magic cluster and can be well understood by the jellium model. Therefore, we strongly suggest Ga13M(M=Li, Na, K, and Rb) are magic clusters and promising as building blocks in developing cluster-assembled materials. The calculated vertical electron affinity of Ga13 is close to that of bromine, implying it would be like a halogen atom in the Ga13M molecule. The static linear polarizabilities and first-order hyperpolarizabilities of Ga13M clusters are significantly larger than those of Ga13 because of their lower symmetries and higher delocalization of p electrons.