« previous next »
Pages: [1]   Go Down

Author Topic: bond length of Carbon bond in graphene using DFT  (Read 4586 times)

0 Members and 1 Guest are viewing this topic.

Offline syakirah

  • Regular QuantumATK user
  • **
  • Posts: 12
  • Country: my
  • Reputation: 0
    • View Profile
bond length of Carbon bond in graphene using DFT
« on: April 21, 2016, 10:17 »
I would like to ask how to find the bond length of Carbon-Carbon bond in graphene when simulate with DFT. Thank you.
Logged

Offline zh

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: bond length of Carbon bond in graphene using DFT
« Reply #1 on: April 22, 2016, 10:41 »
Once your know the atomic positions (cartesian), you may calculate the atom distance between two atoms quickly by the python script.
Logged

Offline syakirah

  • Regular QuantumATK user
  • **
  • Posts: 12
  • Country: my
  • Reputation: 0
    • View Profile
Re: bond length of Carbon bond in graphene using DFT
« Reply #2 on: April 22, 2016, 10:55 »
okay, thank you for your reply.  :)
Logged

Offline syakirah

  • Regular QuantumATK user
  • **
  • Posts: 12
  • Country: my
  • Reputation: 0
    • View Profile
Re: bond length of Carbon bond in graphene using DFT
« Reply #3 on: April 26, 2016, 04:23 »
where can i find the phyton script?
Logged

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Re: bond length of Carbon bond in graphene using DFT
« Reply #4 on: April 26, 2016, 08:25 »
You can also simply visualize your configuration in the VNL Viewer, and then use the mouse to "hover" over the relevant bond(s). A dialog box will then show you the bond length.
Logged

Offline syakirah

  • Regular QuantumATK user
  • **
  • Posts: 12
  • Country: my
  • Reputation: 0
    • View Profile
Re: bond length of Carbon bond in graphene using DFT
« Reply #5 on: April 27, 2016, 06:12 »
okay, thank you for the reply.
Logged

Offline Shan

  • QuantumATK Guru
  • ****
  • Posts: 101
  • Country: in
  • Reputation: 0
    • View Profile
Re: bond length of Carbon bond in graphene using DFT
« Reply #6 on: April 28, 2016, 09:16 »
use "Z-matrix" option that appears in the "Coordinate tools" of Builder. click on the two atoms between which you want to calculate the bond length holding ctrl button.
Logged
Pages: [1]   Go Up
« previous next »