QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jai on January 26, 2012, 08:49

Title: Work Function of CNT and GNR
Post by: jai on January 26, 2012, 08:49

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

Title: Re: Work Function of CNT and GNR
Post by: kstokbro 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

Title: Re: Work Function of CNT and GNR
Post by: jai on January 31, 2012, 07:18

Thank You sir..