Reconstruction of low-index graphite surfaces

Sascha Thinius, Mazharul M. Islam, Thomas Bredow

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The low-index graphite surfaces (101¯0), (101¯1), (112¯0) and (112¯1) have been studied by density functional theory (DFT) including van-der-Waals (vdW) corrections. Different from the (0001) surface which has been extensively investigated both experimentally and theoretically, there is no comprehensive study on the (101¯0)- (101¯1)-, (112¯0)- and (112¯1)-surfaces available, although they are of relevance for Li insertion processes, e.g. in Li-ion batteries. In this study the structure and stability of all non-(0001) low-index surfaces were calculated with RPBE-D3 and converged slab models. In all cases reconstruction involving bond formation between unsaturated carbon atoms of two neighboring graphene sheets reduces the surface energy dramatically. Two possible reconstruction patterns have been considered. The first possibility leads to formation of oblong nanotubes. Alternatively, the graphene sheets form bonds to different neighboring sheets at the upper and lower sides and sinusoidal structures are formed. Both structure types have similar stabilities. Based on the calculated surface energies the Gibbs-Wulff theorem was applied to construct the macroscopic shape of graphite single crystals.

Original languageEnglish
Pages (from-to)60-65
Number of pages6
JournalSurface Science
Volume649
Early online date12 Feb 2016
DOIs
Publication statusPublished - 1 Jul 2016

Keywords

  • Density functional theory
  • Dispersion correction
  • Graphite
  • Surface energy
  • Surface reconstruction
  • Wulff construction

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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