✦ LIBER ✦

LCAO HMO study of the binding energy of small clusters of lithium atoms

✍ Scribed by Prof. Dr. G. M. Bliznakov; Sv. P. Delineshev; Dr. D. L. Lazarov

Publisher: John Wiley and Sons
Year: 1975
Tongue: English
Weight: 485 KB
Volume: 10
Category: Article
ISSN: 0232-1300
DOI: 10.1002/crat.19750100602

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✦ Synopsis

Abstract

The atom by atom growing of the energetically most favourable lithium clusters of 2 to 10 atoms was studied. The clusters had the structure of a body centered cubic lattice of lithium. The LCAO–HMO method was used for the energetic description of the clusters. It was assumed that there is an interaction of a given atom with its neighbours in the first six coordination spheres in the lithium lattice. All possible (two‐dimensional and three‐dimensional) positions of the n + 1^st^ atom with respect to a cluster of n atoms were taken into account. It was shown that from 2 to 10 atoms the cluster grows twodimensionally and has the geometry of the lattice plane with the highest net density in the body centered cubic lattice of lithium, the 110 lattice plane. This was discussed in detail. It was shown that the bond energy per atom increases, whereas the energy of a bond between nearest neighbours decreases with increasing number of atoms in the cluster.

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