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On the Binding Energy of Clusters with a Small Number of Lithium Atoms and Varying Scope of Interaction Between the Atoms. Hückel Molecular Orbital Approximation
Author(s) -
Delineshev S.V.P.
Publication year - 1982
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.2170170402
Subject(s) - cluster (spacecraft) , chemistry , atom (system on chip) , lithium atom , lithium (medication) , atomic physics , binding energy , coordination number , cluster size , molecular orbital , spheres , metal , chemical physics , computational chemistry , ion , physics , electronic structure , molecule , medicine , organic chemistry , ionization , astronomy , computer science , embedded system , programming language , endocrinology
The effect of the scope of interaction between the atoms in two‐dimensional and threedimensional clusters containing 6, 7, 9, 10, 15 and 16 lithium atoms, upon the binding energy ( BE ) of the clusters has been investigated. BE of the clusters was calcuated by the H ÜCKEL Molecular Orbital (HMO) method. It has been established that for clusters with the same number of atoms BE has its maximum value when the interaction of each atom of the cluster with the atoms of its first and second coordination spheres in the lithium lattice are taken into account. After the maximum BE decreases and tends to a constant value which is attained when the interaction of each atom of the cluster with the atoms of its six coordination spheres is taken into account. The reasons for the above result should be looked for in the limits of applicability of the calculation procedure based on the HMO method to the study of properties of various models of clusters containing a small number of metal (e.g. lithium) atoms.