Size dependence of the structural properties of transition-metal aggregates from an empirical interatomic potential scheme

Abstract

We apply empirical interatomic potentials (Finnis-Sinclair potentials) to the calculation of the cohesive energy of transition-metal clusters of different sizes, in several structures. The evolution of the cohesive energy and of the structural parameters as a function of the cluster size is analyzed at T = 0. The validity of the Finnis-Sinclair potential for the structural determination of bulk solids and surfaces is also examined. © 1987 American Chemical Society.