A defect molecule calculation for the vacancy in graphite

Defect energies of graphite: Density-functional calculations

“…There have been various calculations of the defects using semiempirical methods. [2][3][4][5][6][7] Xu et al 7 used the environmentally dependent tight-binding method to study the various interstitials. However, these calculation methods have an empirical component and may be inaccurate, particularly for the interstitials.…”

Metastable Frenkel Pair Defect in Graphite: Source of Wigner Energy?

“…Various theoretical studies have been carried out on V and to a lesser extent I in graphite, mostly using parametrized approaches, e.g., Hückel-based linear combination of atomic orbitals [11][12][13][14], complete neglect of differential overlap theory level [15], extended modified Hückel with valence-effective Hamiltonian [16], and tight-binding interatomic potential model [17]. In addition, density functional studies have been performed [18,19] as well as molecular dynamics simulations of defects on graphite surfaces [20].…”

Surface Composition and Structure of Active Carbons

“…Microporosity [16] in all these materials will result from chemical damage of the planar or bent graphene layers. If clusters of point defects [17] are present, then only shortranged pores (etch pits) with low mechanical and chemical stability will result. If, however, some of the perimeter carbon atoms of such initial pores change their hybridisation from sp² to sp³ and allow for an interlayer linkage, then stable and thus long-ranging primary pores can result.…”