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 to 10) clusters are obtained by a pseudopotential approach within spin-polarized density-functional theory using the Becke-Perdew-Wang 1991 (BPW91) generalized gradient approximation for the exchange-correlation energy functional. The stability of these clusters is examined via the the analysis of the binding energy (BE) and second difference of energy. Properties related to the electronic structure such as the vertical ionization potential, electron affinity, energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. and the hardness are also determined. 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 NanAu clusters are in good agreement with the available experimental data. The electronic structure of NanAu clusters for n = 1, 7, and 9 shows that electronic shell closures are responsible for the high stability of these clusters.