Hi Axel,
Thanks for your reply.
So, while using Tersoff potential, I only need to define the coefficients for this potential for the element type in my structure and the atomic-coordinates?? If that is the case, then how do I make sure that there is a bonding between a particular group of atoms in my structure and at the same time a second group of atoms are not bonded in the same structure??
Thank you,
Ashutosh
Hi Axel,
Thanks for your reply.
So, while using Tersoff potential, I only need to define the coefficients for this potential for the element type in my structure and the atomic-coordinates?? If that is the case, then how do I make sure that there is a bonding between a particular group of atoms in my structure and at the same time a second group of atoms are not bonded in the same structure??
you cannot and you should not.
with a tersoff potential the strength of bonding
is determined dynamically, same as in reality.
axel
Thanks Axel. It makes a lot of sense now.
-Ashutosh