Theoretical assessment of graphene-metal contacts

Journal of Chemical Physics

Volumn 138, Issue 24, 2013, Pages

  Janthon, Patanachai ^a,b,c   Viñes, Francesc ^a   Kozlov, Sergey M ^a   Limtrakul, Jumras ^b,c   Illas, Francesc ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b KASETSART UNIVERSITY   (Thailand)

^c PTT   (Thailand)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY METHODS; DISPERSION CORRECTION; DISPERSIVE FORCES; EXPERIMENTAL DATUM; FUNCTIONALS; HIGH QUALITY; THEORETICAL STUDY; VAN DER WAALS;

CHEMISORPTION; ELECTRONIC PROPERTIES; NICKEL; PHYSISORPTION; VAN DER WAALS FORCES;

GRAPHENE;

EID: 84879899788     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4807855     Document Type: Article

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72. See supplementary material at http://dx.doi.org/10.1063/1.4807855 E-JCPSA6-138-004322 for the following material: Graphite structure parameters and exfoliation energy estimates are provided in Table S1 for the different calculation methods under examination. Their estimated mismatch between graphene and Ni(111) surface lattice is provided in Table S2. Tables S3 and S4 complement Tables, respectively, including the SC data.