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Re: How to setup calculations for a twisted nanoribbon or bilayer graphene?

Alex Granovsky


as to bilayer graphene, perhaps the use of a good basis set together with DFTD could help.

Kind regards,
Alex Granovsky

On Tue Sep 30 '14 9:10pm, Siddheshwar Chopra wrote
>Dear Firefly users,
>I wish to work on twisted nanoribbons or bilayer graphene. But when I try to preoptimize it, the ribbon opens up and becomes planar, which is logical too. OR the bilayer graphene goes too far apart so that there is minimum interaction between two sheets.
>Somebody having experience with these samples, please suggest me how to go about these. Any tips related to Firefly regarding these samples will be welcomed.

>Kind Regards,

[ This message was edited on Sat Oct 4 '14 at 7:46pm by the author ]

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