[Pw_forum] Calculating Work function of a nanoribbon

[Peeyush Agarwal]

Hi all,

I was calculating the workfunction of a graphene nano-ribbon using the
example WorkFCT as a template. I also read the post here:
http://www.democritos.it/pipermail/pw_forum/2009-September/014336.html

My question is when I calculate the WF for a nanoribbon I have vacuum along
two directions and the ribbon is infinite in one (say Y dirn).

In this case, I can calculate the macroscopic average of the potential
along x or z, and both of them should give me the energy level of the
vacuum in that space. Shouldn't these levels be the same?

I did the calculations along the z direction and also tried along x to
verify, but I get different potentials along x and z.

Can someone please clarify?

Regards,

Peeyush Agarwal
Research Assistant
University of Illinois, Urbana-Champaign
pagarwl3 at illinois.edu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121019/dbadcc67/attachment.html>