Abstract
Charge distributions in NinH clusters with n=6, 14 and 38 are calculated by a semi-empirical INDO (intermediate neglect of differential overlap) Hartree-Fock SCF (self-consistent field) method. The computations in this formalism allow also for the simulation of small H concentrations (e.g. n=38) in the Ni lattice. The magnitude of the charge transfer is studied as a function of n (i.e. size of the Ni cluster) and the lattice parameter. The influence of intra-atomic correlations on the magnitude of the charge transfer is estimated by an 'atom in molecule' type of approach. The semi-empirical INDO results are compared with local density functional calculations using the LMTO formalism and calculations of a proton in jellium. It is concluded that the proton in Ni can be interpreted as an overscreened particle and that the electronic redistribution caused by H in Ni is localised within the first shell surrounding the proton site.
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