Density-functional theory study of structural and electronic properties of AgnAl(0,+1) (n = 1-7) clusters

Equilibrium geometric structures of coinage-metal aluminum compounds AgnAl(0,+1) (n = 1-7) are first predicted by density-functional theory calculations with relativistic pseudopotentials. The stability of the ground state structures of these clusters is examined via the analysis of the binding energies (BE) and second difference energy. In addition, adiabatic ionization potential (AIP), energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, possible dissociation channels are also presented and discussed. Remarkable odd-even alternation behaviors have been observed. The results show that n = 6 is the magic number for AgnAl+, and n = 5 is predicted as the magic number for AgnAl. Moreover, for neutral clusters, doping clusters are more stable than the corresponding pure clusters.