Electronic and structural properties of small clusters of NanAu and NanAg (n=1-10) - art. no. 043202

Equilibrium geometric structures of NanAu and NanAg (n less than or equal t o 10) clusters are obtained by a pseudopotential approach within spin-polar ized density-functional theory using the Becke-Perdew-Wang 1991 (BPW91) gen eralized gradient approximation for the exchange-correlation energy functio nal. The stability of these clusters is examined via the the analysis of th e binding energy (BE) and second difference of energy. Properties related t o the electronic structure such as the vertical ionization potential, elect ron affinity, energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. and the hardness are also determi ned. The BE is largest for the dimer in the NanAu series and also has peaks for Na7Au and Na9Au. The NaAg dimer, Na7Ag, and Na9Ag are also found to be more stable in the NanAg series. The vertical ionization potentials of Nan Au clusters are in good agreement with the available experimental data. The electronic structure of NanAu clusters for n = 1, 7, and 9 shows that elec tronic shell closures are responsible for the high stability of these clust ers.