Dear M. Mirnezhad:
This is a quite interesting topic, which I have considered before. To
calculate the bending modulus of graphene, certain approach is needed to bend
the carbon plane. Probably, supercells should be needed in simulation. You can
refer to one example below to see how the authors (my collegues and supervisor)
made the carbon plane bended (folded):
http://apl.aip.org/resource/1/applab/v97/i15/p153129_s1
May this can be helpful to you.
Best Wishes!
Yours Sincerely
L. F. Huang
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L.F.Huang(???) DFT and phonon physics
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Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591464-326(office)
Fax: 86-551-5591434
Our group: http://theory.issp.ac.cn
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