I see in many sources the exfoliation energy defined with the unit $meV/A^2$ I frankly don't understand how it's calculated and I couldn't find any mathematical formula for that. its unit confuses me. I was wondering if anyone could explain the concept mathematically. And how can I convert it into the interlayer binding energy ($meV/Atom$)

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    $\begingroup$ Could you please provide some sources? It will allow us to better help you out. $\endgroup$ Aug 28, 2020 at 11:33
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    $\begingroup$ Sure. Here it is: pubs.acs.org/doi/pdf/10.1021/acs.jpclett.0c00348 $\endgroup$
    – user1263
    Aug 28, 2020 at 11:43
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    $\begingroup$ Welcome to our site! $\endgroup$
    – Camps
    Aug 28, 2020 at 14:39
  • $\begingroup$ This is an old question, but I had similar queries. I found this paper very useful for my understanding, so I'm just leaving this here for whoever might stumble upon this post. $\endgroup$
    – CW Tan
    Oct 31, 2022 at 13:04

1 Answer 1


Unfortunately, these appear to be the same quantity (a somewhat disappointing answer). They only differ in units, you can convert between the atomwise and area based units by simply calculating the area per atom in the cell. This is commonly seen for surface energies as well. You can see it reported either way in literature.

Interestingly, we never really see this sort of unit used in adsorbate calculations where it tends always be reported atomwise but when analyzing a coverage I imagine you could also treat it the same way.


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