I want to optimize a system containing a metal ion in between two graphite sheets. For that can I use Gaussian software? If so how can I create the input file with two graphite sheets?

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    $\begingroup$ Gaussian is design for non-periodical structures (molecular structures), maybe it isn't the best software as, in general, the sheets are 2D structures. $\endgroup$
    – Camps
    Commented Mar 20 at 11:37
  • $\begingroup$ I found a research article that describes about Graphite delamination using anionic surfactants performed using Gaussian software. And the article is "COMPUTATIONAL METHODS FOR GRAPHITE DELAMINATION USING ANIONIC SURFACTANTS TO PRODUCE GRAPHENE". So I tried an optimisation of two graphene plates. Any how can you suggest some software (freely available if any) that are better for this job? $\endgroup$
    – PriZarah
    Commented Mar 20 at 16:10

1 Answer 1


As @Camps mentioned, Gaussian is not the best for periodic structures. However, if you want to build the structure, you can use Gview. It is an excellent software for creating any desired geometry. You must use the PBC and Point groups symmetry inside Gview to make any periodic structure. An excellent step-by-step method is provided here to create Graphene. You can also create other periodic sheets using the technique described there.


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