Dear Lammps user
I searched through papers but I couldn't find how to model double bonds (=) and triple bonds (≡) between carbon atoms in Graphyne?
Best
Mehdi Eftekhari
Dear Lammps user
I searched through papers but I couldn't find how to model double bonds (=) and triple bonds (≡) between carbon atoms in Graphyne?
i doubt that there will be explicit double and triple bonds.
you may also investigate if one of the bond-order
potentials REBO or AIREBO is applicable.
other than that, if you cannot find a parameterization
that is sufficient for your purposes in the published
literature, you'll have to bite the bullet and derive the
parameters yourself.
life is tough,
axel.