The European Physical Journal D

, Volume 57, Issue 1, pp 61–69 | Cite as

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

  • H. Cantera-López
  • J. M. Montejano-CarrizalesEmail author
  • F. Aguilera-Granja
  • J. L. Morán-López
Clusters and Nanostructures


The geometrical structure, atomic ordering, electronic and magnetic properties of closed shell Con PdN-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.


Short Range Order Cohesive Energy Central Plane Surface Segregation Bohr Magneton 
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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2010

Authors and Affiliations

  • H. Cantera-López
    • 1
  • J. M. Montejano-Carrizales
    • 2
    Email author
  • F. Aguilera-Granja
    • 2
  • J. L. Morán-López
    • 3
  1. 1.Department of PhysicsUniversity of OsnabrückOsnabrückGermany
  2. 2.Instituto de Física “Manuel Sandoval Vallarta”, Universidad Autónoma de San Luis PotosíSan Luis PotosíMéxico
  3. 3.Facultad de Ciencias, Universidad Nacional Autónoma de México, 04501 Ciudad UniversitariaMéxico, D.F.México

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