Energetics of solid clusters with a pair interaction of atoms

Abstract

A method is developed for calculation of the total binding energy of atoms in clusters with a pair interaction of atoms. It uses the assumption that atoms in clusters with unfilled shells possess the same positions as in clusters with filled shells. This assumption leads to a small error for large clusters. Calculations are made for a short-range and Lennard-Jones interaction of atoms of solid clusters. Comparison of the total binding energy for clusters with the icosahedral and cubic face-centered structures shows that the competition between these structures of clusters takes place in a wide range of cluster sizes.