![]() Partial shearing of graphite layers is shown to significantly lower (by 0.5 eV) the I–V recombination barrier with respect to the value calculated in perfectly AB-stacked hexagonal graphite (1 eV). On this basis, the interaction between defects is the origin of the inter-layer bonding in unsheared graphite. Conversely, despite changes in the calculated formation energies, inclusion of vdW terms only slightly affects the optimized inter-layer bonding in di-vacancies (VV), di-interstitials (I 2) and close interstitial–vacancy (I–V) pairs. Inclusion of the vdW terms in the simulations leads to energetically unfavorable out of plane distortions and inter-layer bonding for isolated vacancies (V) and interstitials (I), respectively. The formation energies and geometries of intrinsic interstitial and vacancy point defects in graphite are calculated using density functional theory and the generalized gradient approximation with a semi-empirical van der Waals (vdW) correction for dispersion interactions.
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