FROM FINITE TO INFINITE CRYSTALS - SOME ELECTRONIC PROPERTIES OF BCC CLUSTERS

Using results obtained within the framework of the tight binding nearest neighbour approximation (Bílek O., Skála L., Czech. J. Phys. B 28 (1978), 1003) the analytical formulae for the band width, binding energy per atom, charge orders and bond orders of bcc clusters having a rectangular parallelepiped geometry are given. Numerical results for the number of atoms in the cluster in the range 9-2×106 illustrate the convergence of these properties. The asymptotical form of the formulae yields further detailed information. The band width and bond orders converge more quickly than the binding energy while the charge orders are equal to unity independently of the size of the cluster. © 1979 Academia, Publishing House of the Czechoslovak Academy of Sciences.