A model study of the growth of crystals consisting of a small number of metal atoms by the Hückel molecular orbital method (I). Addition of One atom to small crystals

Abstract

AbstractThe paper deals 1) with the regularities of the formation of (N + 1)‐atomic clusters during the growth of N‐atomic one‐, two‐, and three‐dimensional crystals and 2) with the distribution with respect to stability of the (N + 1)‐atomic clusters. The N‐atomic crystals have the structure of a hypothetical metal with a simple cubic lattice and a small number of one‐electron atoms. The binding energy (BE) of the clusters calculated by the Hückel molecular orbital method was assumed to be a measure of their stability. Interactions between nearest‐neighbours only were taken into account.The most stable (N + 1)‐atomic cluster formed from a one‐dimensional crystal is that in which the N + 1‐st atom is bonded to the end atom of the N‐atomic one‐dimensional crystal.For two‐dimensional crystals, the N + 1st atom forms the strongest bond with an atom from the diagonal of the square.With three‐dimensional crystals, the N + 1st atom is most strongly bonded to a corner atom of the small crystal.The inhomogeneity in the bond energy of the N + 1st atom to a surface atom of the small N‐atomic crystal decreases with increasing N.According to earlier studies of ours, the BE per atom increases, whereas the mean energy of a nearest‐neighbour bond decreases with increasing N.