potential for Graphene

Dear All,

I am going to do MD simulation on the Graphene sheet in order to study the mechanical behavior of this material under tensile load,

what would be a suitable potential to model Graphene sheet?

Thanks

Azadeh

Dear All,

I am going to do MD simulation on the Graphene sheet in order to study the
mechanical behavior of this material under tensile load,

what would be a suitable potential to model Graphene sheet?

have you reviewed the available literature?
that is where you should start looking.

axel.

You can use any potential for C-C interaction, like Tersoff, AIREBO provided in LAMMPS. But you should find the literature first as your reference like what said by Dr. Axel.

Cheers,
rizal

2011/4/18 Axel Kohlmeyer <[email protected]>