Ab-initio study of small silver nanoclusters

摘要

We explore the lowest energy structures and investigate the structural and electronic properties of small Ag-N (N = 1-10) clusters by employing an ab-initio self-consistent density functional method in the local density approximation. The calculation of binding energy, bond length and the energy difference of HOMO-LUMO states have been carried out in a large energy interval for different isomeric forms of Ag clusters. The cluster binding energies increases rapidly with cluster size, which is consistent with the size dependence properties of clusters but our values are slightly higher than the other calculations.