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The adsorption energy, electronic structure, lattice vibration and magnetic properties of Cr, Mn and Fe doped graphene with and without HCN adsorption are investigated by the first principles based on density functional theory. The physisorption and chemisorption have been identified. In the paper, Cr-NG, Mn-NG and Fe-NG denote HCN adsorption on Cr, Mn and Fe doped graphene with N atom toward the...
The adsorption of a piece of graphene nanoribbon on Ni surfaces, edges, and steps along the zigzag edge are studied with first principle calculations. The absolute value of the adsorption energy per contacting point on the (100) surface is higher than that on the (111) surface. The edge effects on the graphene adsorption on one side of various edges can be ignored because the cohesive energies and...
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