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

✍ Scribed by G.M. Pastor; J. Dorantes-Dávila; K.H. Bennemann

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
606 KB
Volume
148
Category
Article
ISSN
0009-2614

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✦ Synopsis

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

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