« previous next »
Pages: [1]   Go Down

Author Topic: Work Function of CNT and GNR  (Read 3812 times)

0 Members and 1 Guest are viewing this topic.

Offline jai

  • Regular QuantumATK user
  • **
  • Posts: 21
  • Reputation: 2
    • View Profile
Work Function of CNT and GNR
« on: January 26, 2012, 08:49 »
Dear all,
How to calculate the work functions of CNT, GNR in 11.8.2?
Thanks!
Logged

Offline kstokbro

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 392
  • Reputation: 13
    • View Profile
    • QuantumWise
Re: Work Function of CNT and GNR
« Reply #1 on: January 26, 2012, 11:28 »
see the tutorial: http://www.quantumwise.com/publications/tutorials/mini-tutorials/134

Basically you must use the multigridsolver and set a dirichlet boundary condition on the cell face of the vacuum region.
Then the workfunction is given by the fermi level.

Alternatively you visualize the electrostatic potential and read the value of the electro-static potential in the vacuum region.
W = E_vacuum - E_fermi
Logged

Offline jai

  • Regular QuantumATK user
  • **
  • Posts: 21
  • Reputation: 2
    • View Profile
Re: Work Function of CNT and GNR
« Reply #2 on: January 31, 2012, 07:18 »
Thank You sir..
Logged
Pages: [1]   Go Up
« previous next »