Registry-dependent interlayer potential for graphitic systems

Aleksey N. Kolmogorov, Vincent H. Crespi

Research output: Contribution to journalArticlepeer-review

292 Scopus citations

Abstract

Standard applications of density functional theory do not adequately describe the exfoliation energy of graphite. In fact, the local density approximation (LDA) and generalized gradient approximation (GGA) are in qualitative disagreement: the LDA binds at the experimental lattice constant, whereas the GGA does not. However, the variation in the energy under interlayer shifts, due predominantly to the overlap of π orbitals (not dispersion interactions), is nearly identical in these approximations. We combine these results with experimental information on the exfoliation energy to create an improved registry-dependent classical potential for the interlayer interaction in graphitic structures.

Original languageEnglish (US)
Article number235415
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number23
DOIs
StatePublished - Jun 15 2005

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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