Eur. Phys. J. D 57, 61-69 (2010)
https://doi.org/10.1140/epjd/e2010-00018-7

Theoretical study of bimetallic magnetic nanostructures: Co_nPd_N-n, n=0,1,...N, N=3,5,7,13

¹ Department of Physics, University of Osnabrück, 49086 Osnabrück, Germany
² Instituto de Física “Manuel Sandoval Vallarta", Universidad Autónoma de San Luis Potosí, Alvaro Obregón 64, 78000 San Luis Potosí, México
³ Facultad de Ciencias, Universidad Nacional Autónoma de México, 04501 Ciudad Universitaria, México, D.F., México

Corresponding author: jmmc@dec1.ifisica.uaslp.mx

Received: 21 October 2009
Revised: 18 December 2009
Published online: 26 January 2010

Abstract

The geometrical structure, atomic ordering, electronic and magnetic properties of closed shell Co_n Pd_N-n for n=0, 1, ...,N, and N=3, 5, 7 and 13, have been studied. The whole set of values for N and n, as well as most of the isomers were analyzed. The electronic, magnetic, and structural characteristics were calculated within the density functional theory by means of the SIESTA code using the generalized gradient approximation of Perdew-Burke-Ernzerhof for the exchange and correlation potential. The lowest energy geometries obtained were the triangle, hexahedron, decahedron, and icosahedron. We also performed calculations assuming noncollinear magnetic moment arrangements, but the lowest energy configurations correspond to the collinear geometry. Finally we analyze in detail the chemical order between the two components in the cluster and its influence in the magnetic order.