Magnetism of small transition-metal clusters and the effects of isomerisation

Peter Borrmann   Phone: +49-441-798-3362   Fax: +49-441-798-3201
Bernd Diekmann
Eberhard R. Hilf   Phone: +49-441-798-2543   Fax: +49-441-798-3201
David Tomanek

Surface Review and Letters 3, p. 463 (1996)

Date: 1996

Article: published in Surface Review and Letters 3, p. 463 (1996)

We investigate the magnetic properties of small transition-metal clusters using
a simple statistical model, which requires some input data from ab-initio
spin-density-functional calculations. In our study, we consider a
thermodynamically equilibrated ensemble of clusters with different sructures,
spin multiplicities, and ground-state energies. We calculate the physical
properties of this system by weighting the individual configurations according
to the Boltzmann statistics. We find that presence of insomers with very
similar ground-state energies, yet very different magnetic properties, gives
rise to a rich magnetic behavior of the system which differs significantly from
what would be expected for single configurations. We apply the present model to
determine the magnetic susceptibility of a cluster ensemble of Langevin
paramagnets. Our results show that some of the anomalies in the magnetic
behavior of transition-metal clusters might be understood in the framework of
our model which is, of course, limited by the extremly high computational
effort needed to obtain the input data.

DC-Metatags done by WUFI 1.1
Metadata by Thomas Severiens on 20 November 1998
Supporting work done by Sandra Valeska Bergmann.