Eur. Phys. J. D 44, 125-131 (2007)
https://doi.org/10.1140/epjd/e2007-00174-9

Magnetic properties of Pd atomic clusters from different theoretical approaches

¹ Instituto de Física, ”Manuel Salndoval Vallarta”, Universidad Autónoma de San Luis Potosí, 78000 San Luis Potosí, Mexico
² Departamento de Física Teórica, Atómica, y Óptica, Universidad de Valladolid, 47011 Valladolid, Spain
³ Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago 1, Chile
⁴ Facultad de Física, Pontificia Universidad Católica de Chile, Casilla 306, Santiago 7820436, Chile

Corresponding author: ^a faustino@dec1.ifisica.uaslp.mx

Received: 29 December 2006
Revised: 9 April 2007
Published online: 1 June 2007

Abstract

We report a comparative study of the magnetic properties of free-standing Pd_N clusters (2 ≤N ≤21) obtained through two different theoretical approaches that are extensively employed in electronic structure calculations: a semi-empirical Tight-Binding (TB) model and an ab-initio DFT pseudopotential model. Conclusions are drawn about the reliability of the TB model for the investigation of the electronic structure and magnetic properties of such complex 4d Transition Metals (TM) systems and we compare the results with previous systematic DFT calculations and comment on some available experiments in the literature.