Dear all,
I am currently working on the simulation of graphene nanoribbons, and hope to break the bonds when the energy of the atom large enough. The potential file i chose is AIREBO, and i've noticed that this potential allows the bonds to break and form depending on the local geometry. But my question is, how to simulate the physics of breaking of pi bonds? Will it automatically be done by the potential, or should other command lines be implemented?
Thanks so much!
Payton
Dear all,
I am currently working on the simulation of graphene nanoribbons, and
hope to break the bonds when the energy of the atom large enough. The
potential file i chose is AIREBO, and i've noticed that this potential
allows the bonds to break and form depending on the local geometry. But
my question is, how to simulate the physics of breaking of pi bonds?
have you looked at the paper describing the AIREBO potential?
this is where you should find the answer to your questions.
axel.
Dear Axel,
Thanks! It is clear now.
Best
Peiyan