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I think it is impossible to simulate triple bond with Tersoff(1989) potential, because they implement just one sort of bond for C-C in their code.
About the Airebo potential, I am not so familiar with the Theory and formulation, but I think it can distinguish between triple bond and single bond based on the distance between the carbon atoms.
Professor Beuhler from MIT publish some papers about Graphyne with Reax force field, but I could not get his code.
Ansari et el (http://dx.doi.org/10.1016/j.spmi.2011.11.019) did some simulation about graphyne but they have used Tersoff Potential which I think is completely wrong.
Thats all I could say
mehdi
Mehdi,
Tersoff and AIREBO potentials are both bond-order based potentials
with only one type of interaction for every pair of atoms. So your
statement about Tersoff is not correct.
If Tersoff, or AIREBO, potential sees a pair of C-C atoms with no
other atoms bonded to them, the bond order will be stronger and the
bond distance will be shorter - which resembles a triple bond.
Using a Tersoff for graphyne is not going to be "completely wrong".
The question is that have they verified materials fidelity before
applications.
Ray
Thanks for the reply.