Dear All,
I am about to simulate a flexible monolayer graphene through LAMMPS. To this end, I am going to make use of tersoff potential in conjunction with lennard-Jones potential interaction aimed at modelling the interaction between C-C. Because Tersoff does not consider no VdW interactions as documented in LAMMPS.
Could you please let me know if I can make use of this combination to make a flexible graphene?
Thanks in Advance
The conventional method for BLGSs and MWCNTs to gain this aim is combination of Tersoff (or other potentials) with LJ as you have been asked.
You can model Tersoff (or even DREIDING) for intra-graphene interactions and LJ for inter-graphene (different graphene molecules).
VdW should be included in the parametrization of Tersoff for the intra-molecular bonds. If you want to include VdW in intra-graphene (e.g. to simulate folding of graphene) then you need to add exclusion for bonded (and angle and dihedral) atoms.
Dear Amin and Fernando,
Thank you very much for your comments. :))
Good day
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