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Journal of the Mexican Chemical Society

Print version ISSN 1870-249X

Abstract

AGUILERA-GRANJA, Faustino; VEGA, Andrés  and  BALBAS, Luis Carlos. GGA/PBE study of the spin isomers of Fe34,40, Co23,34, and Co12Cu Clusters with Selected Geometries. J. Mex. Chem. Soc [online]. 2012, vol.56, n.3, pp.331-337. ISSN 1870-249X.

In a recent beam deflecting experiment was found that high and low spin states of pure Fen and Con clusters with n ≤ 300 atoms coexist at cryogenic temperatures. In this work we have studied the high spin (HS) and low spin (LS) states of several structural isomers of Co23, Co34, Fe34, and Fe40 using the generalized gradient approximation (GGA) to density functional theory as implemented in the first-principles pseudo-potential code SIESTA. The calculated energy difference between these HS and LS isomers is not consistent with the observed coexistence, which can be due to an insufficient account of many body correlation effects in the GGA description, or to unknown isomer structures of these clusters. We have calculated within the same tools the magnetic isomers of Co12Cu cluster aimed to re-visit a former DFT prediction of an anti-ferromagnetic ground state. We find, however, a ferromagnetic ground state as expected on physical grounds. Our results exemplify the difficulties of the current DFT approaches to describe the magnetic properties of transition metal systems.

Keywords : DFT; Iron and Cobalt Clusters; Magnetism.

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