Work Function of CNT and GNR

[jai]

Dear all,
How to calculate the work functions of CNT, GNR in 11.8.2?
Thanks!

[kstokbro]

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

[jai]

Thank You sir..