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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
Authors:S P Delineshev  G M Bliznakov
Abstract:The 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.
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