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

TL;DR

This paper critiques a recent method for analyzing interlayer interactions in graphite, highlighting flaws and emphasizing the need for more accurate van der Waals modeling to reliably predict energetic properties.

Contribution

It identifies technical and theoretical flaws in a recent approach and advocates for reanalysis using improved van der Waals theories.

Findings

Original method has significant flaws

Reanalysis with better van der Waals models is necessary

Current results are unreliable for energetic predictions

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.