[DFTB-Plus-User] Electric-field application on a CNT

[SRKC Sharma Yamijala]

Dear all,

I would like to simulate the formation of a vacancy in a Carbon NanoTube
(only Single Walled, ~ 1nm * 1nm) by the application of external laser
(electric-field). Can I achieve it through DFTB? Does geometry optimization
will be sufficient for these type of things to observe or I should go for
an MD run?

>From the previous posts, I came to know that one need to keep two point
charges in the negative and positive directions in the non-periodic
directions (say X) (if the CNT is periodic along Z-direction to produce the
field).

I do know the frequency of the laser with which experimentalists have
created the vacancy and I believe I can calculate the amount of
Electric-field corresponding to this laser frequency. Following the below
post (by changing the charges) can I expect to see the creation of vacancy?

Sorry if I am asking something completely wrong.

--- From the post -----

Hamiltonian = DFTB {
  SCC = Yes
  ElectricField = {
    PointCharges = {
      CoordsAndCharges [AA] = {
        0.0 0.0  100.0  1.0 # Charge +1 at 100AA above layer
        0.0 0.0 -100.0 -1.0 # Charge -1 at 100AA below
      }
    }
  }

--- From the post -----

Sincerely,
Sharma.



********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
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