Geometries and electronic properties of Au nPd m ( n=1–4, m=−1, 0, 1) clusters

Abstract

Possible conformers for Au n Pd m ( n=1–4, m=−1, 0, 1) clusters have been presented and studied by use of density functional theory. The results indicate that for n=2, linear conformer with C ∞v symmetry is the most stable for anion species, while for cation and neutral species, conformer with C 2v symmetry is the most stable. For n=3, 4, conformers with C 2v symmetry (kite-shape) are energetically favored. The calculated electron affinities (EAs) and vertical detachment energies (VDEs) are in good agreement with experiments for n=1–4. It is also interesting to note that for even n ( n=2, 4), the most stable conformers do not give the best agreement between calculated and experimental EA and VDE values, while for odd n ( n=3), the lowest energy conformer also gives the best agreement. The ionization potentials (IPs) of Au n Pd clusters are calculated as well.