Eur. Phys. J. B 3, 437-446 (1998)
https://doi.org/10.1007/s100510050333

Electronic structure and magnetism in 4d-transition metal clusters

¹ Laboratoire de Physique des Solides, Université Paris-Sud, Bâtiment 510, 91405 Orsay, France
² Service de Recherche sur les Surfaces et l'Irradiation de la Matière, CE-Saclay, 91191 Gif-sur-Yvette, France

Corresponding author: ^a spanjard@lps.u-psud.fr

Received: 20 November 1997
Revised: 9 March 1998
Accepted: 30 March 1998
Published online: 15 June 1998

Abstract

We analyze the stability of magnetic states obtained within the tight-binding model for cubooctahedral (O_h) and icosahedral (I_h) clusters of early 4d (Y, Zr, Nb, Mo, and Tc) transition metals. Several metastable magnetic clusters are identified which suggests the existence of multiple magnetic solutions in realistic systems. A bulk-like parabolic behavior is observed for the binding energy of O_h and I_h clusters as a function of the atomic number along the 4d-series. The charge transfer on the central atom changes sign, while the average magnetic moments present an oscillatory behavior as a function of the number of d electrons in the cluster. Our results are in agreement with other theoretical calculations.