Ab initio study of structural stability of small 3$d$ late transition metal clusters : Interplay of magnetization and hybridization

Abstract

Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures - layer-like structure with hexagonal closed packed stacking and more compact structure of icosahedral symmetry. We find that the Co clusters show an unusual stability in hexagonal symmetry compared to the small clusters of other members which are found to stabilize in icosahedral symmetry based structure. Our study reveals that this is driven by the interplay between the magnetic energy gain and the gain in covalency through $s$-$d$ hybridization effect. Although we have focused our study primarily on clusters of size 19 atoms, we find that this behavior to be general for clusters having sizes between 15 and 20.

10 pages, 9 figures, work has been accepted in Phys. Rev. B (2011)

References in corpus (4)

• Structure, bonding and magnetism in cobalt clusters
• Structure, electronic properties and magnetic transition in manganese clusters
• Electronic and magnetic properties of substitutional Mn clusters in (Ga,Mn)As
• Emergence of noncollinear magnetic ordering in small magnetic clusters: Mn${}_n$ and As@Mn${}_n$

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• Non-Collinearity in Small Magnetic Cobalt-Benzene Molecules
• Mn${}_m$Tc${}_n$ nanoalloy clusters obey Vegard's law : A first principles prediction