Lithium adsorption on armchair graphene nanoribbons

Dana Krepel, Oded Hod*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Lithium adsorption on two dimensional graphene and armchair graphene nanoribbons is studied using advanced density functional theory calculations. The relative stability of different adsorption sites is investigated taking into account different ribbon widths, adsorbate densities, and spin states. We find the singlet spin state to be the true ground state of the systems considered. For this spin state, the binding energy increases with decreasing adatom density due to lower Coulomb repulsion between the partially charged Li atoms. At low adsorbate densities the favorable adsorption sites on the nanoribbons are found to be the hollow sites near the edges of the ribbon, whereas at higher densities, Li atoms tend to couple on next-nearest neighboring hexagons close to the ribbon's edge. Adsorption of the metal atoms is found to significantly decrease the bandgaps of all systems studied, turning them metallic for sufficiently large adatom densities. This suggests lithium doping as a possible route for bandgap engineering of graphitic systems.

Original languageEnglish
Pages (from-to)1633-1642
Number of pages10
JournalSurface Science
Volume605
Issue number17-18
DOIs
StatePublished - Sep 2011

Keywords

  • Armchair graphene nanoribbon
  • Chemical adsorption
  • Density functional theory
  • Graphene
  • Lithium

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