Work Function of graphene|
- Date: 2018/05/24 03:07
- Name: Renato
- Dear OpenMX developers and users,
I would like to obtain the average potential energy(to get the vacuum level) to calculate the work function of a graphene sheet and a metallic nanoribbon.
In this case, have I to include ghost atoms?
If, yes, would the procedure be create two fictitious layers one above and another below to the real layer (as a trilayer graphene)?
[Layer1(fictitious)] 3\AA\ [layer2(real)] 3\AA\ [layer3 (fictitious)]
where 3 \AA\ is the separation between the layers.
For the nanoribbon, should I proceed in the same way?
Thanks in advance!