[DFTB-Plus-User] treatment of edge dangling bonds

[Bálint Aradi]

Dear Robyn,

> might I ask a question about the treatment of edge dangling bonds of 2D
> graphene in DFTB calculation? if the edge is not terminated. Many thanks.

 There are no special treatments for the edges, they are calculated
"normally" as everthing else in the system. But I am not 100% sure,
whether I understood your question.

  Cheers,

   Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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