Abstract
Properties of small transition metal clusters are of considerable importance for a variety of applications, yet information on how they vary with structure is scarce. As an example, we discuss nine structural isomers of Ni8. Bond lengths, average binding energies, ionization potentials, and cluster magnetism have been calculated using a gradient-corrected density functional approach as implemented in the parallel program PARAGAUSS. At variance with the expectation that properties of small metal clusters vary significantly with the specific electronic structure, quite moderate variations were observed for the structural isomers. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 567–574, 2000
Published Version
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