Adsorption conformations of graphene on Ni(111). Top and bottom images show top and side views, respectively. C and Ni atoms are displayed as grey and orange spheres, respectively. The darkness of Ni atomic spheres reduces when moving towards bulk material.
Bandstructure of graphene adsorbed on Ni(111). The contributions of carbon orbitals to bands are colored violet (2s), mauve (2p x, 2p y), and maroon (2p z). The points in band structures whose energy shifts are analyzed in detail are marked by red squares.
Distance between the graphene sheet and the Ni(111) surface, d(Gr-Ni), and adsorption energies per C atom, Eads, as obtained using various vdW-DFT, DFT-D, and GGA functionals.
Eigenvalues of σ- and π-bands of graphene at Γ and K k-points of the Brillouin space, in eV, as obtained using various vdW-DFT, DFT-D, and GGA functionals using experimental Ni(111) lattice values.
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