Hello,
I got the ACF.dat file using bader analysis. I ran it with VASP.
The simulation model is Phosphorus doped graphene with 18 atoms in an unit cell.
ACF.dat file is the below.
#18 atom is phosphorus and the others are all carbon atoms.
In this case, is the way to calculate the charges of ...
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- Thu Sep 27, 2012 12:45 am
- Forum: Bader
- Topic: Charge transfer in P-doped graphene
- Replies: 1
- Views: 14312