Modelling gold clusters with an empirical many-body potential

Abstract:

Molecular Dynamics Simulated Annealing has been used to probe the structure of small Au clusters consisting of between 2 and 40 atoms. The interatomic interactions within these clusters are described using an empirical Murrell-Mottram many-body potential energy function. Four distinct structural motifs are present in the structures of the predicted global minima, based on octahedra, decahedra, icosahedra and hexagonal prisms.