How to form sp3 bonds in DWCNT?

Hello,

I am trying to pullout a DWCNT from a a diamond matrix and the DWCNT must have sp3 bonding between the walls.But I am not able to form bonds between the walls.Can anyone tell me how to do this?

Thanks in advance
Lavanya

Hello,

There are many functionalities in LAMMPS that can allow a user to simulate bonded interactions. Please refer to manual and examples.

In general, simulations require a model that implement a potential to describe energetic interactions. This potential has a functional form and a set of associated constants. Find a model for your system and then read the documentation to learn how to implement in LAMMPS.

Also, read the mailing list archives. Questions like these have been asked and answered numerous times.

Best,
Dylan

Thanks, I’ll check it out.

Hello,

I am trying to pullout a DWCNT from a a diamond matrix and the DWCNT must have sp3 bonding between the walls.But I am not able to form bonds between the walls.Can anyone tell me how to do this?

what potential or force field are you using. for cases like yours, people typically use a potential with dynamic bond order (e.g. tersoff, bop, airebo) where the bonding strength (and geometry) depends on the input geometry and is then recomputed dynamically during the simulation. thus to change the bonding geometry you have to move atoms accordingly.

axel.

Thank you for the clarification.