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KR: Fachgruppe Kristallographie

KR 5: Poster Multiferroics (Joint Session of MA, DF, DS, KR, TT)

KR 5.71: Poster

Tuesday, March 15, 2011, 10:45–13:00, P2

Electronic structure of transition metal nanoclusters — •Ingo Opahle — Institut für Theoretische Physik, Universität Frankfurt, 60438 Frankfurt/Main, Germany

The electronic structure of small to intermediate sized transition metal clusters (Au, Pt and their binary alloys with Cu and Co) is calculated within the framework of density functional theory. Global optimization of the ground state structure is performed with a recently developed genetic algorithm. Details of the implementation of the genetic algorithm and its performance will be discussed. The transition to bulk like behaviour of the clusters and their electronic and magnetic properties (including magnetic anisotropy) will be discussed.