Structure, electronic properties and magnetic transition in manganese clusters

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dc.creatorKabir, Mukul
dc.creatorMookerjee, Abhijit
dc.creatorKanhere, D. G.
dc.date2006-06-04
dc.date.accessioned2026-07-07T09:43:39Z
dc.date.available2026-07-07T09:43:39Z
dc.descriptionWe systematically investigate the structural, electronic and magnetic properties of Mn$_n$ clusters ($n =$ 2$-$20) within the {\it ab-initio} pseudopotential plane wave method using generalized gradient approximation for the exchange-correlation energy. A new kind of icosahedral structural growth has been predicted in the intermediate size range. Calculated magnetic moments show an excellent agreement with the Stern-Gerlach experiment. A transition from ferromagnetic to ferrimagnetic Mn$-$Mn coupling takes place at $n=$ 5 and the ferrimagnetic states continue to be the ground states for the entire size range. Possible presence of multiple isomers in the experimental beam has been argued. No signature of non-metal to metal transition is observed in this size range and the coordination dependence of $d-$electron localization is discussed.
dc.description11 Pages and 9 Figures. Physical Review B (in press)
dc.identifierhttps://arxiv.org/abs/physics/0606032
dc.identifierhttp://arxiv.org/abs/physics/0606032
dc.identifierPhysical Review B 73, 224439 (2006)
dc.identifierdoi:10.1103/PhysRevB.73.224439
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/162642
dc.subjectAtomic and Molecular Clusters
dc.titleStructure, electronic properties and magnetic transition in manganese clusters
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