On the electronic structure of atomic clusters

Abstract

In this paper the well-known KKR method for the calculation of energy bands in crystals is extended to the case of an arbitrary finite number of atoms enclosed into a sphere. The theory is established such that it can rather easily be generalized to cases where the shape of the outer surface is no longer spherical. The secular equation is obtained in terms of the internal and external structure constants and the phase shifts of the different atoms. Also the wavefunctions are calculated in the different muffin-tin spheres as well as in the interstitial region.