AB initio studies of the electronic structure of micro-clusters

Abstract

The evolution of the structural and electronic properties of small atomic clusters, as atoms come together, has been studied as a function of the size of clusters using ab initio self-consistent field methods based on a linear combination of atomic orbitals. The physics of these atomic clusters has been investigated in terms of their equilibrium geometries, relative stabilities, magnetism, and impurity contamination. While the properties of the clusters are, in general, very different from those in the bulk state, certain trends are noticed which can illustrate the evolution of the solid state. Explanations for the properties in terms of electronic structure are provided for both homonuclear and compound clusters. Some possible scientific and technological implications are discussed.