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

Abstract

AbstractThe 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 HÜCKEL 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.