The density functional studies of the doped gold cages Au17M (M = Cu, Ag, Li, Na, K)

Abstract

The scalar relativistic density functional studies are performed on the structures, stabilities, electronic properties, and polarizabilities of the Au17M (M=Cu, Ag, Li, Na, K) clusters. The smaller atom Cu(Ag, Li, and Na) can be stably encapsulated in the Au17 cage, while the larger K atom prefers to locate on the outside surface of the cage. Au17M (M=Cu, Ag, Li, Na, K) should be magic clusters and promising as building blocks in developing cluster-assembled materials. We rationalize the nonlinear properties by studying the low-energy optical absorption band obtained by employing time-dependent density functional theory.