[lammps-users] Carbon nanotube with defests


I am trying to use LAMMPS to model a carbon nanotube with structural defects (vacancy, sw defect,…). 1-The first issue is how to model a CNT with some vacancies in a way that we can use a potential function like AIREBO?
I am trying to ask my questions one by one in a classified order.

Many thanks for your help

  1. Build a nanotube through some builder like TubeGen, or Nanotube builder in Material Studio
  2. Remove some atoms from the nanotube

You got defective nanotube.
For SW defects, you have to move around the atoms a little bit by changing their coordinates and miniming the structure.