Electronic structure of metal nanoclusters

The electronic structure and the shape of the K absorption edge for small-sized clusters formed by transition metal atoms (titanium, nickel, and copper) are investigated using the quantum-mechanical multiple scattering method (FEFF8 code) and the molecular mechanics technique. It is shown that the x-ray photoelectron spectra and K x-ray absorption spectra of clusters containing 55 and more atoms are similar to the corresponding experimental spectra of macroscopic samples. The computer simulation of the electronic structure and the shape of the K absorption edge is performed for nanoclusters whose equilibrium geometric shape is determined by the molecular dynamics method.