Defect energies of graphite: Density-functional calculations
- 30 November 2005
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 72 (18), 184109
- https://doi.org/10.1103/physrevb.72.184109
Abstract
The energies of point defects in graphite have been calculated from first principles. The various interplane interstitial configurations are found to have a wider range of energies than in some earlier calculations, implying a larger interstitial migration energy than previously expected . Interplane interstitials are found to be stabilized by a shear of one graphite plane with respect to its neighbors, as this allows the interstitial to bond to three or four atoms in two planes in the ylid and spiro configurations. The minimum interstitial formation energy in sheared graphite is only compared to in perfect graphite. Such interstitials form a strongly bound vacancy-interstitial pair with a formation energy of only . The formation energy of a single vacancy is . The formation energy and the activation barrier of the Stone-Wales defect in a single layer of graphite were also calculated.
Keywords
This publication has 35 references indexed in Scilit:
- Metastable Frenkel Pair Defect in Graphite: Source of Wigner Energy?Physical Review Letters, 2003
- Wigner defects bridge the graphite gapNature Materials, 2003
- Simulations of point-defect properties in graphite by a tight-binding-force modelPhysical Review B, 1993
- Energetics of defects and diffusion mechanisms in graphitePhysical Review Letters, 1988
- Moderately-large-embedded-cluster approach to the study of local defects in solids. Vacancy and substitutional impurities in graphitePhysical Review B, 1979
- Point defects and self-diffusion in graphitephysica status solidi (a), 1978
- Self-consistent LCAO calculation of the electronic properties of graphite. II. Point vacancy in the two-dimensional crystalPhysical Review B, 1978
- A defect molecule calculation for the vacancy in graphiteCarbon, 1975
- Calculations of the formation energy of vacancies in graphite crystalsCarbon, 1964
- Formation energy of vacancies in graphite crystalsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1963