A Question

Dear Avogadro,

Thank you so much for such a great job you do for science community.

I was wondering how can I use Avogadro to simulate an structure like Graphene. In cell builder we can have 3D cell but not 2D structure. Can you please help me with that.

Best regards,

Mohammadreza Rezaee (PhD Candidate)
Department of Physics & Astronomy
University of Tennessee
401 Nielsen Physics Building
1408 Circle Drive
Knoxville, TN 37996-1200
Email: mrezaee@utk.edu

Hi Mohammadreza,

On Thu, May 1, 2014 at 8:32 PM, Rezaee, Mohammadreza mrezaee@utk.edu wrote:

Dear Avogadro,

Thank you so much for such a great job you do for science community.

I was wondering how can I use Avogadro to simulate an structure like
Graphene. In cell builder we can have 3D cell but not 2D structure. Can you
please help me with that.

Avogadro only supports 3D periodicity. However, you can create a
graphene structure as a 3D structure and then create a supercell with
repeats in only 2 dimensions to model an extended graphene surface.

For calculations where you only want a single cell as input, you can
generate a 3D-periodic structure and manually adjust the input file to
have 2D-periodicity.

Hope this helps,

Dave