Conformers ofAl13,Al12M,andAl13M(M=Cu,Ag, and Au) clusters and their energetics

Abstract

The candidate structures for the ground-state geometry of the ${\mathrm{Al}}_{13},$ ${\mathrm{Al}}_{12}\mathrm{M},$ and ${\mathrm{Al}}_{13}\mathrm{M}$ $(\mathrm{M}=\mathrm{Cu},$ Ag, and Au) clusters are obtained within the spin-polarized density-functional theory with a three-parameter hybrid functional to describe the exchange-correlation effects. Binding energy, vertical ionization potential, vertical electron affinity, and the energy gap between the highest-occupied molecular-orbital level and the lowest-unoccupied molecular-orbital level have been calculated to investigate the stability of these clusters. These results are compared with those of the alkali doped ${\mathrm{Al}}_{12}$ and ${\mathrm{Al}}_{13}$ clusters. The adatom energies (defined as the energy gained upon adding the atom to the host ${\mathrm{Al}}_{13}$ clusters) are found to be substantially larger for the coinage metal atom than those for alkali and Al atoms. The natural population analysis was carried out to get a qualitative picture of the bonding in these clusters.