« previous next »
Pages: [1]   Go Down

Author Topic: Nanotube workfunction  (Read 3561 times)

0 Members and 1 Guest are viewing this topic.

Offline ams_nanolab

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 389
  • Country: in
  • Reputation: 11
    • View Profile
Nanotube workfunction
« on: October 19, 2016, 13:43 »
How to simulate workfunction of a CNT using quantumwise?
Logged

Offline Daniele Stradi

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 286
  • Country: dk
  • Reputation: 3
    • View Profile
Re: Nanotube workfunction
« Reply #1 on: October 19, 2016, 15:00 »
I guess one the general principles are the same as those for the calculation of the work function for slabs:

http://docs.quantumwise.com/tutorials/work_function_ag_100/work_function_ag_100.html?highlight=work%20function

with the periodic direction of the nanotube being either along A or B.
Logged

Offline ams_nanolab

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 389
  • Country: in
  • Reputation: 11
    • View Profile
Re: Nanotube workfunction
« Reply #2 on: October 20, 2016, 10:52 »
Is it okay to do it for a unit nano tube (ring) or it has to be a large supercell?
Logged

Offline Daniele Stradi

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 286
  • Country: dk
  • Reputation: 3
    • View Profile
Re: Nanotube workfunction
« Reply #3 on: October 20, 2016, 11:46 »
yes, it is OK, the nanotube length does not matter.
Logged

Offline ams_nanolab

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 389
  • Country: in
  • Reputation: 11
    • View Profile
Re: Nanotube workfunction
« Reply #4 on: October 20, 2016, 12:02 »
Okay, thanks.
Logged
Pages: [1]   Go Up
« previous next »