Hi,

Now I would like to model a simple system that a benzene on a Au(111) surface.

However, as I know the reaxFF parameter from the paper:

Jarvi, T.T., van Duin, A.C.T., Nordlund, K. and Goddard, W.A. (2011) Development of interatomic ReaxFF potentials for Au-S-C-H systems. Journal of Physical Chemistry C 115, 10315-10322

The force field was parameterized for sp3 carbon system. Does anyone have any experience to model the case for sp2?