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Dispersion corrections in graphenic systems: a simple and effective model of binding

Abstract : We combine high-level theoretical and ab initio understanding of graphite to develop a simple, parametrized force-field model of interlayer binding in graphite, including the difficult non-pairwise-additive coupled-fluctuation dispersion interactions. The model is given as a simple additive correction to standard density functional theory (DFT) calculations, of form Delta U(D) = f(D)[U-vdW(D)-U-DFT(D)] where D is the interlayer distance. The functions are parametrized by matching contact properties, and long-range dispersion to known values, and the model is found to accurately match high-level ab initio results for graphite across a wide range of D values. We employ the correction on the bigraphene binding and graphite exfoliation problems, as well as lithium intercalated graphite LiC6. We predict the binding energy of bigraphene to be 0.27 J m(-2), and the exfoliation energy of graphite to be 0.31 J m(-2), respectively slightly less and slightly more than the bulk layer binding energy 0.295 J m(-2)/layer. Material properties of LiC6 are found to be essentially unchanged compared to the local density approximation. This is appropriate in view of the relative unimportance of dispersion interactions for LiC6 layer binding.
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https://hal.univ-lorraine.fr/hal-01520993
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Submitted on : Thursday, May 11, 2017 - 12:15:11 PM
Last modification on : Thursday, February 25, 2021 - 10:00:02 AM

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Tim Gould, Sébastien Lebègue, John F. Dobson. Dispersion corrections in graphenic systems: a simple and effective model of binding. Journal of Physics: Condensed Matter, IOP Publishing, 2013, 25 (44), ⟨10.1088/0953-8984/25/44/445010⟩. ⟨hal-01520993⟩

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