Graphene on Ni(111): Strong interaction and weak adsorption

Autor(en)

Florian Mittendorfer, A Garhofer, Josef Redinger, Jirí Klimeš, Judith Harl, Georg Kresse

Abstrakt

The adsorption of graphene on Ni(111) has been investigated on the basis of the adiabatic-connection fluctuation-dissipation theorem in the random phase approximation (RPA). Although we find a significant hybridization between the graphene pi orbitals and Ni d(z)2 states at a binding distance of 2.17 angstrom, the adsorption energy is still in the range of a typical physisorption (67 meV per carbon). An important contribution to the energy is related to a decrease in the exchange energy resulting from the adsorption-induced lower symmetry in the graphene layer. The energetics can be well reproduced using the computationally significantly cheaper van der Waals density functional theory with an appropriately chosen exchange-correlation functional.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Center for Computational Materials Science, CMS, University College London, Technische Universität Wien

Journal

Physical Review B

Band

84

Anzahl der Seiten

4

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.84.201401

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/80885644-e2d9-49aa-9156-d5427c064150