Structures of gas-phase Ag-Pd nanoclusters: a computational study.

ABSTRACT

Gas-phase Ag-Pd clusters in the size range of 38-100 atoms are studied via a combined density-functional/empirical-potential (DF-EP) approach. Many-body EPs describing Pd-Pd, Ag-Ag, and Ag-Pd interactions are reparametrized and used in thorough global optimization searches at sizes N=38, 60, and 100 and compositions 25%, 50%, and 75%. The results are analyzed in terms of structural families, whose lowest-energy isomers are reoptimized at the DF level to investigate the crossover among structural motifs. It is found that the reparametrized EPs show a better qualitative and quantitative agreement with DF results when compared to the original potentials taken from literature Both methods agree on which is the lowest-energy isomer at each size and composition, and the energy differences in the various isomers are in good qualitative agreement, especially for 60- and 100-atom clusters. The reparametrized potentials should thus be applicable to large clusters, where DF calculations are not feasible any more.