Theoretical Study on Structures of Gold, Silver and Copper Clusters Using Relativistic Model Core Potentials

摘要

We investigated the lowest-energy structures of Au, Ag and Cu clusters up to octamer using model core potentials (MCPs). We utilized several levels of theory, such as density functional theory (B3LYP, BLYP, PBEPBE, LC-BLYP, LC-BOP), second-order perturbation theory (MP2) and coupled cluster method (CCSD(T)). The MP2 calculations predicted that the Au, Ag and Cu clusters have the crossover from planar to non-planar at heptamer. In contrast, all the DFT and coupled cluster methods predicted that all the gold clusters up to octamer are planar but for the Ag and Cu clusters the crossover from planar to non-planar occurs at heptamer.