Energetics of interplanar binding in graphite

Semiempirical approach to the energetics of interlayer binding in graphite

“…1, which are the results for fixed values of a but essentially the same), indicating that the calculations are quite accurate and free from computational noise. Our LDA result for ⌬E c is consistent with those of Trickey et al, 11 Schabel and Martins, 12 Charlier et al, 13 and Wang et al 16 All these results are somewhat smaller than experimental values of 35-52 meV/atom, [17][18][19] implying the need for taking account of vdW interaction which certainly plays a role of increasing ⌬E c as we discuss in the next section. In contrast, the large values of ⌬E c ͑Ͼ80 eV/ atom͒ predicted by allelectron calculations 10,39 are difficult to interpret from physical point of view and should be an issue of computational accuracy.…”

“…[4][5][6][7][8] The DFT-LDA calculations for graphite have repeatedly given excellent results for the in-plane and even the c-axis lattice constants of graphite. [9][10][11][12][13][14][15][16] Some of these authors have also claimed that their predictions for the interlayer binding energy are reasonably well compared to experiments. [11][12][13]16 However, there has been confusion in quoting the experimental data given by Girifalco and Lad 17 and some corrections such as that due to thermal effect have been ignored in comparisons between theoretical predictions and experiments.…”

“…[9][10][11][12][13][14][15][16] Some of these authors have also claimed that their predictions for the interlayer binding energy are reasonably well compared to experiments. [11][12][13]16 However, there has been confusion in quoting the experimental data given by Girifalco and Lad 17 and some corrections such as that due to thermal effect have been ignored in comparisons between theoretical predictions and experiments. [17][18][19] The apparent success of the LDA for the interlayer binding in graphite has obscured its ability to describe the vdW interaction, and thereby diminished motivation for further work.…”

Interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons

“…[1][2][3][4][5][6] These large discrepancies are partly due to the inherent difficulties encountered in the calculation of long-range dispersion forces. Even advanced calculations using nonlocal density functional theory, 6 which account for vdW interactions, with reported values for a single pair of graphene sheets of only 35 meV/atom tend to underestimate the interlayer cohesive energies.…”

“…Not too surprisingly, one finds that values calculated from semiempirical or ab initio methods for the interlayer cohesive or exfoliation energy of graphite range from as little as 8 meV/atom up to 170 meV/atom. [1][2][3][4][5][6] Experimental determinations of the interlayer cohesive energy of graphite have been comparatively rare and are restricted to a heat of wetting experiment by Girifalco which yields an exfoliation energy of 43 meV/atom 7,8 and a measurement by Benedict et al based on radial deformations of multiwall carbon nanotubes which yields 35 meV/atom. 9 At this point it seems that not only the agreement between theory and experiment leaves room for improvement but that the experimental evidence for such comparisons should also be put on a firmer basis.…”