A theory for the size and structural dependence of the ionization and cohesive energy of transition-metal clusters

A simple tight-binding type of electronic theory is presented for the size and structural dependence of the ionization energy In and cohesive energy Ecoh(n) of transition-metal clusters. In agreement with recent experimental results a characteristic structure in In is obtained for Fen and Nin, which results from size-dependent changes of the d-electron energies and band widths. The calculated In and Ecoh(n) depend not only on cluster size n but also on the geometrical arrangement of the atoms. Assuming that small Fen and Nin clusters have bcc- and fcc-like structures, respectively, gives the best agreement with experiment. © 1988.

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