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arXiv · 1406.6349

A comment on "Interlayer interactions in graphites" [Chen et al., Sci. Rep. 3, 3046 (2013)]

Tim Gould·Tomas Bucko·Sebastien Lebegue
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Abstract

Determining the material properties of layered systems like graphite and bigraphene from \emph{ab initio} calculations is very difficult. This is mostly due to the complex van der Waals forces which help bind the layers. Recently, Chen~\emph{et al.} [Chen et al., Sci. Rep. 3, 3046 (2013)] reported a novel approach for extracting geometry dependent energetic properties of general, layered graphitic systems from periodic graphite calculations on AA, AB and ABC graphite. Unfortunately, their analysis suffered from a number of technical and theoretical flaws which make their results unreliable for predicting energetic properties. We propose that their conclusions in this regard should be reassessed, or reanalysed using more appropriate van der Waals theory.

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Tim Gould, Tomas Bucko, Sebastien Lebegue. 2014-06-24. A comment on "Interlayer interactions in graphites" [Chen et al., Sci. Rep. 3, 3046 (2013)]. https://arxiv.org/abs/1406.6349

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