First-principles calculation of the electronic structure and EELS spectra at the graphene/Ni(111) interface

By G. Bertoni, L. Calmels, A. Altibelli, V. Serin. 2005

192 citations recorded by the source corpus.

A spin-polarized first-principles calculation of the atomic and electronic structure of the graphene/Nis111dinterface is presented. Different structural models have been considered, which differ in the positions of thecarbon atoms with respect to the nickel topmost layer. The most probable structure, which has the lowestenergy, has been determined. The distance between the floating carbon layer and the nickel surface is foundsmaller than the distance between graphene sheets in bulk graphite, in accordance with experimental measure-ments. The electronic structure of the graphene layer is strongly modified by interaction with the substrate andthe magnetic moment of the surface nickel atoms is lowered in the presence of the graphene layer. Severalinterface states have been identified in different parts of the interface two-dimensional Brillouin zone. Theirinfluence on the electron energy loss spectra has been evaluated.DOI: 10.1103/PhysRevB.71.075402 PACS numberssd: 68.43.Fg, 73.20.At, 75.70.Ak, 79.20.UvI. INTRODUCTION

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry, Surfaces, Coatings and Films

View Paper: https://www.semanticscholar.org/paper/7e0c3d4d8b722ec83adac5d7906e52709bec715c

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In Atomic and Molecular Physics, and Optics

1. H. Tetlow
2. Dimitri D. Vvedensky
3. Ian J. Ford
4. Y. Dedkov
5. J. Coraux
6. M. Fonin
7. J. Boer
8. L. Kantorovich

In Materials Chemistry

1. M. Fonin
2. H. Tetlow
3. Dimitri D. Vvedensky
4. Ian J. Ford
5. Y. Dedkov
6. J. Coraux
7. J. Boer
8. L. Kantorovich

In Surfaces, Coatings and Films

1. Y. Dedkov
2. M. Fonin

Citations in the corpus

• Chemical vapor deposition of thin graphite films of nanometer thickness (2007, methodology): “We assume that some parts of polycrystalline Ni substrate have (111) Ni atomic arrangement which is suitable for a heteroepitaxial graphite formation due to a very good matching of the lattice parameters of nickel and graphene [9,20,21].”
• Growth of Epitaxial Graphene: Theory and Experiment (2014, background): “DFT works [319, 320, 321, 322, 323, 313, 310] have focused on determining which of the (1 × 1) commensurate structures is most favorable.”
• Electronic and magnetic properties of the graphene–ferromagnet interface (2010, methodology): “The calculations by Bertoni et al [29] predict the existence of three interface states below the Fermi level originating from the strong hybridization between the Ni 3d and the graphene π -states and corresponding to (I1) bonding between C-fcc and interface Ni atoms; (I2) bonding between C-top and i”