Springer LINK: The European Physical Journal B - Abstract Volume 3 Issue 4 (1998) pp 437-446

The European Physical Journal B

ISSN: 1434-6028 (printed version)
ISSN: 1434-6036 (electronic version)

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Abstract Volume 3 Issue 4 (1998) pp 437-446

Electronic structure and magnetism in 4$\sf d$-transition metal clusters

R. Guirado-López (1), D. Spanjaard (1) (a), M.-C. Desjonquères (2), A.M. Oles (2) (b)

(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

Received: 20 November 1997 / Received in final form: 9 March 1998 / Accepted: 30 March 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.

PACS. 36.40.Cg Electronic and magnetic properties of clusters - 71.24.+q Electronic structure of clusters and nanoparticles

(a) email: spanjard@lps.u-psud.fr
(b) Permanent address: Institute of Physics, Jagellonian University, Reymonta 4, 30059 Kraków, Poland.

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