Fragmental cluster model and electronic structure of transition metals

Electronic structure of Cu13 and V15 clusters were calculated by the method of scattered waves using three methods for cluster potential construction. It is shown that the effect of potential choice on calculation results depends on electron state localization. Localized states are characterized by more stable energy distribution, the spatial electron distribution is more sensitive to potential change. Potential choice with allowance for long-range lattice contribution and lattice electroneutrality is the most correct one when simulating electron states in crystal using cluster-fragment