B. B. Kappes, A. Ebnonnasir, S. Kodambaka, C. V. Ciobanu
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.
View original:
http://arxiv.org/abs/1201.5983
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