LCAO‐Xα Calculations of Transition Metal Clusters

Abstract The electronic structure of some transition metal clusters (V 6 , Cr 6 , Cu 6 , Ag 6 ) is studied by an approximate LCAO‐Xα scheme. Energy level spectra are discussed with respect to other theoretical investigations. The density‐of‐states curves are represented and compared with those from band‐structure calculations. The correlation between binding energies of clusters and the corresponding cohesive energies of the bulk material is shown. Furthermore, the binding energies in copper clusters versus cluster size are discussed. Finally, some experimental results according beams of copper clusters and ESR studies of matrix isolated copper clusters are explained briefly.