Density functional study of graphite bulk and surface properties

Newton Ooi, Asit Rairkar, James Adams

Research output: Contribution to journalArticle

146 Citations (Scopus)

Abstract

The structural and electronic properties of bulk graphite were compared using density functional theory calculations with the local density (LDA) and generalized gradient (GGA) approximations to determine the relative ability of each to model this material. The GGA fails to generate interplanar bonding, but the LDA does, even though the band structures obtained from both approximations were essentially identical. The atomic geometry, electronic structure, and enthalpy of the graphite (0 0 0 1) surface were then obtained using the LDA. The calculated surface energy was ∼0.075 J/m2 and the calculated work function was in 4.4-5.2 eV range, both of which correspond well to published, measured and calculated values. The surface is semi-metallic, just like in the bulk, with the conduction band minimum and valence band maximum just touching with minimal overlap in the H-K region in the Brillouin Zone, so the electron affinity was identical to the work function. The (0 0 0 1) surface undergoes no noticeable relaxation and no reconstruction, as the strong covalent bonding prevents any corrugation of the basal planes.

Original languageEnglish (US)
Pages (from-to)231-242
Number of pages12
JournalCarbon
Volume44
Issue number2
DOIs
StatePublished - Feb 2006

Fingerprint

Graphite
Surface properties
Electron affinity
Valence bands
Conduction bands
Interfacial energy
Electronic properties
Band structure
Electronic structure
Density functional theory
Structural properties
Enthalpy
Geometry

Keywords

  • Computational chemistry
  • Electrical (electronic) properties
  • Electronic structure
  • Graphite
  • Surface properties

ASJC Scopus subject areas

  • Materials Chemistry

Cite this

Density functional study of graphite bulk and surface properties. / Ooi, Newton; Rairkar, Asit; Adams, James.

In: Carbon, Vol. 44, No. 2, 02.2006, p. 231-242.

Research output: Contribution to journalArticle

Ooi, Newton ; Rairkar, Asit ; Adams, James. / Density functional study of graphite bulk and surface properties. In: Carbon. 2006 ; Vol. 44, No. 2. pp. 231-242.
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