T. Baruah et al., Electronic and structural properties of small clusters of NanAu and NanAg (n=1-10) - art. no. 043202, PHYS REV A, 6404(4), 2001, pp. 3202
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.