Orientation dependent binding energy of graphene on Pd(111)

Details Orientation dependent binding energy of graphene on Pd(111) Orientation dependent binding energy of graphene on Pd(111)

2012-01-28

arxiv.org/abs/1201.5983v1

Physics

Condensed Matter

Materials Science

6 pages, 5 figures, 2 tables

Scientific paper

Graphene on Pd(111) has been modeled using density functional theory to isolate the effect of local structural features on the binding energy. Examination of four orientations reveal a shift from physisorption (41 meV/C) to chemisorption (73 meV/C) that occurs as the density of a specific cluster of carbon coincident sites increases. The orientational dependence of the binding energy is the result of particular sites that promote graphene-palladium binding. Although no single type of coincident site is responsible for binding, carbon at a top-site location is important in the formation of the chemical bond between {\pi} electrons in graphene and d orbital electrons in Pd.

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