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

Possible conformers for AunPdm (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 C2v symmetry is the most stable. For n=3, 4, conformers with C2v 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 AunPd clusters are calculated as well.