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I aim to do a HF-like calculation on a 2D graphene layer. What is the number of electrons per cell?

Edit: There are six carbon atoms per cell.

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    $\begingroup$ +1 but do you mean "unit cell"? How many carbon atoms do you have in each "cell"? $\endgroup$ Dec 5, 2023 at 20:42
  • $\begingroup$ If there's 6 carbon atoms per cell, and each carbon atom has 6 electrons, then why wouldn't the number of electrons per cell be 36? $\endgroup$ Dec 5, 2023 at 21:02
  • $\begingroup$ Since each cell is an hexagon, each carbon is in 3 cells. So each cell has $6/3=2$ electrons per cell per atom, so why wouldnt be the number of electron per cell be 12? Also is the number of electron per cell the same if the core electrons are frozen? $\endgroup$
    – mle
    Dec 6, 2023 at 9:10
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    $\begingroup$ Frozen core approximations are usually invoked for electron correlation calculations, not for HF calculations. You make a good point about each cell sharing some of the carbon atoms though. $\endgroup$ Dec 6, 2023 at 13:43

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I did some searching and found that a unit cell of graphene contains two atoms, with each each hexagonal mer consisting of 6 atoms of carbon.

There's a helpful diagram here:

https://chemistry.stackexchange.com/questions/69346/a-unit-cell-for-graphene

It is noted that this is for neutral graphene rather than GO, rGO, Bilayer, et al.

I've also constructed the following Google search syntax to help you find literature on the subject:

(graphene) AND (Hartree-Fock OR HF) AND (unit cell) AND (Density Functional Theory OR DFT) AND PySCF

Please note that PySCF is open-source. If you have a preferred alternative, swap it out.

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    $\begingroup$ As it’s currently written, your answer is unclear. Please edit to add additional details that will help others understand how this addresses the question asked. You can find more information on how to write good answers in the help center. $\endgroup$
    – Community Bot
    Dec 6, 2023 at 6:44

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