Density-functional investigation of molecular graphene: CO on Cu(111)

Abstract

Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological properties and applications in nanoelectronics. Here we use a first-principles approach within density-functional theory to study molecular graphene similar to the experiment by Gomes~{\em et al.}, Nature {\bf 483}, 306 (2012). The system comprises carbon monoxide molecules arranged on a copper (111) surface in such a way that a hexagonal lattice is obtained with the characteristic electronic properties of graphene. Our results show in detail how carbon monoxide molecules modify the copper surface (and regions beneath) and create a hexagonal lattice of accumulated electrons between the adsorbate molecules. We also demonstrate how the properties of the formed Dirac fermions change as the CO density is tuned, and provide a direct comparison with experimental scanning tunneling microscope images.

References in corpus (10)

• The electronic properties of graphene
• Creating, moving and merging Dirac points with a Fermi gas in a tunable honeycomb lattice
• Artificial graphene as a tunable Dirac material
• Two-dimensional Mott-Hubbard electrons in an artificial honeycomb lattice
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• CO adsorption on metal surfaces: a hybrid functional study with plane wave basis set
• CO adsorption on Cu(111) and Cu(001) surfaces: improving site preference in DFT calculations
• Dirac Cones, Topological Edge States, and Nontrivial Flat Bands in Two-Dimensional Semiconductors with a Honeycomb Nanogeometry
• Electron Localization at Metal Surfaces
• Electron-Electron Interactions in Artificial Graphene

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