Dresden 2011 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 12: Magnetic Particles/ Clusters II

MA 12.8: Vortrag

Montag, 14. März 2011, 18:45–19:00, HSZ 103

Transition metal clusters deposited on graphene: a first-principles study — •Sanjubala Sahoo, Markus E. Gruner, and Peter Entel — Faculty of Physics, University of Duisburg-Essen, 47057 Duisburg

We have studied the structural and magnetic properties of clusters (Fe, Co, Ni, Pt)_{13, 55} supported on graphene. Our calculations are based on density functional theory (VASP). The structural stability of the metal clusters are studied both on a pristine (defect free) and a five-member ring graphene. The calculations show that, introducing a vacancy in graphene enhances the adsorption energy of metal clusters on the substrate. In addition, the catalytic behavior of transition metal clusters are studied through adsorption of carbon monoxide molecule on the transition metal clusters. The role of graphene in affecting the adsorption of carbon monoxide molecule on metal clusters will be presented.