KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2016-05-26
Print Publication Date2016-07
Permanent link to this recordhttp://hdl.handle.net/10754/611196
MetadataShow full item record
AbstractA possible approach to achieve quasi-freestanding graphene on a substrate for technological purpose is the intercalation of alkali metal atoms. Cs intercalation between graphene and Ni(111) therefore is investigated using density functional theory, incorporating van der Waals corrections. It is known that direct contact between graphene and Ni(111) perturbs the Dirac states. We find that Cs intercalation restores the linear dispersion characteristic of Dirac fermions, which agrees with experiments, but the Dirac cone is shifted to lower energy, i.e., the graphene sheet is n-doped. Cs intercalation therefore decouples the graphene sheet from the substrate except for a charge transfer. On the other hand, the spin polarization of Ni(111) does not extend through the intercalated atoms to the graphene sheet, for which we find virtually spin-degeneracy.
CitationQuasi-freestanding graphene on Ni(111) by Cs intercalation 2016, 6:26753 Scientific Reports
SponsorsAssistance provided by M. Upadhyay-Kahaly and T. P. Kaloni is greatly appreciated. This publication was made possible by a National Priorities Research Program grant (NPRP 7-665-1-125) from the Qatar National Research Fund (a member of The Qatar Foundation) and by the King Abdullah University of Science and Technology (KAUST). The statements made herein are solely the responsibility of the authors.
- Gold intercalation of boron-doped graphene on Ni(111): XPS and DFT study.
- Authors: Zhao W, Gebhardt J, Gotterbarm K, Höfert O, Gleichweit C, Papp C, Görling A, Steinrück HP
- Issue date: 2013 Nov 6
- Dirac fermions in strongly bound graphene systems.
- Authors: Li Y, Chen P, Zhou G, Li J, Wu J, Gu BL, Zhang SB, Duan W
- Issue date: 2012 Nov 16
- Dirac cone in two dimensional bilayer graphene by intercalation with V, Nb, and Ta transition metals.
- Authors: Pakhira S, Lucht KP, Mendoza-Cortes JL
- Issue date: 2018 Feb 14
- Pt3 and Pt4 clusters on graphene monolayers supported on a Ni(111) substrate: relativistic density-functional calculations.
- Authors: Błoński P, Hafner J
- Issue date: 2012 Jul 28
- First principles study of graphene on metals with the SCAN and SCAN+rVV10 functionals.
- Authors: Shepard S, Smeu M
- Issue date: 2019 Apr 21