Magnetic cooperative effects in small Ni-Ru clusters Article

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Overview

abstract

• We report ab initio calculations of the structures, magnetic moments, and electronic properties of Ni7-xRux clusters (x = 0-7) using a density-functional method that employs linear combinations of pseudoatomic orbitals as basis sets, nonlocal norm-conserving pseudopotentials, and the generalized gradient approximation to exchange and correlation. The pure clusters Ni7 and Ru7 were predicted to have octahedral and cubic structures, respectively, and the binary clusters were found to be either decahedral (Ni6Ru, Ni5Ru2, and Ni 4Ru3) or cubic (Ni3Ru4, Ni 2Ru5, and NiRu6). For Ni5Ru 2 and Ni4Ru3 we found a magnetic cooperative phenomenon, which is due to both geometrical effects and electronic contributions through Ni-Ru hybridization. © 2011 American Chemical Society.

authors

• Aguilera Granja Juan Faustino
• Gallego L.J.
• Longo R.C.
• Vega A.

publication date

• 2011-01-01

published in

• Journal of Physical Chemistry A  Journal

Research

keywords

• Ab initio calculations; Basis sets; Binary clusters; Cooperative effects; Cooperative phenomenon; Cubic structure; Density-functional methods; Electronic contributions; Exchange and correlation; Generalized gradient approximations; Geometrical effect; Linear combinations; Nonlocal; Norm-conserving pseudopotentials; Pseudo-atomic orbitals; Calculations; Electronic properties; Magnetic moments; Electronic document exchange

Identity

Digital Object Identifier (DOI)

• 10.1021/jp208802e

Additional Document Info

start page

• 13950

end page

• 13955

volume

• 115

issue

• 47