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Theoretical assessment of graphene-metal contacts
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10.1063/1.4807855
/content/aip/journal/jcp/138/24/10.1063/1.4807855
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4807855

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

Bandstructure of graphene adsorbed on Ni(111). The contributions of carbon orbitals to bands are colored violet (2), mauve (2 , 2 ), and maroon (2 ). The points in band structures whose energy shifts are analyzed in detail are marked by red squares.

Tables

Generic image for table
Table I.

Distance between the graphene sheet and the Ni(111) surface, (Gr-Ni), and adsorption energies per C atom, E, as obtained using various vdW-DFT, DFT-D, and GGA functionals.

Generic image for table
Table II.

Eigenvalues of σ- and π-bands of graphene at and -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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/content/aip/journal/jcp/138/24/10.1063/1.4807855
2013-06-24
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical assessment of graphene-metal contacts
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4807855
10.1063/1.4807855
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