Ionization energies, electron affinities, and binding energies of Li-doped gold nanoclusters

Abstract

Structural and energetic properties of nanoclusters of Au n , Li n , and LiAu n−1 (n = 1–6) were studied employing MP2, M062X, and B3LYP computational methods. The planar (2D) isomers were the most stable structures of the Au n clusters. Binding energy per atom (E b) for the Au n clusters increased with increase in the cluster size and were in the range of 0.9–1.7 eV. The Li n clusters were more unstable, and their E b values were about 0.4–0.6 eV. Lithium-doping of Au n clusters resulted in an increase of E b values and more stable clusters. Also, Li-doping led to stability of the 3D clusters so that the bipyramidal Au4Li isomer became more stable than the planar clusters. It was observed that the electron affinities of the Au n , Li n , and LiAu n−1 clusters increased with cluster sizes. Ionization energies and electron affinities of the Li-doped gold clusters were smaller than those for pure Au n clusters.