Coexisting Honeycomb and Kagome Characteristics in the Electronic Band Structure of Molecular Graphene

Sami Paavilainen*, Matti Ropo, Jouko Nieminen, Jaakko Akola, Esa Räsänen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

25 Citations (Scopus)

Abstract

We uncover the electronic structure of molecular graphene produced by adsorbed CO molecules on a copper (111) surface by means of first-principles calculations. Our results show that the band structure is fundamentally different from that of conventional graphene, and the unique features of the electronic states arise from coexisting honeycomb and Kagome symmetries. Furthermore, the Dirac cone does not appear at the K-point but at the Δ-point in the reciprocal space and is accompanied by a third, almost flat band. Calculations of the surface structure with Kekulé distortion show a gap opening at the Dirac point in agreement with experiments. Simple tight-binding models are used to support the first-principles results and to explain the physical characteristics behind the electronic band structures.

Original languageEnglish
Pages (from-to)3519-3523
Number of pages5
JournalNano Letters
Volume16
Issue number6
DOIs
Publication statusPublished - 8 Jun 2016
MoE publication typeA1 Journal article-refereed

Keywords

  • density functional theory
  • Kagome
  • Kekulé
  • Molecular graphene
  • tight binding

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