Regensburg 2007 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 2: Magnetic Particles/Clusters I

MA 2.10: Vortrag

Montag, 26. März 2007, 12:30–12:45, H10

First-principles studies on binary transition metal clusters — •Sanjubala Sahoo, Georg Rollmann, and Peter Entel — Physics Department, University of Duisburg-Essen, Duisburg Campus, 47048 Duisburg, Germany

The structural and magnetic properties of Fe_1−nX_n (where, X = Ni, Co, Pt and n = total number of atoms) and Co-Pt binary clusters with 13 and 55 atoms have been performed using density functional theory and generalised gradient approximation. For each composition of the binary systems with icosahedron geometry, several cluster configurations are structurally optimised by conjugate gradient method. The configurational energy analysis for Fe-Ni clusters suggests a segregation tendency of Ni atoms towards the surface of the cluster, while for Fe-Co system, the Co atom is positioned towards the interior of the cluster. However, this behaviour is not consistent for 13 atom icosahedral clusters of Fe-Pt and Co-Pt. The mixing energies for the binary systems are calculated. The mixing energy versus composition of Fe-Ni icosahedron cluster is compared with the bulk alloy, which shows similar trend.