Search found 1 match
- Thu Sep 27, 2012 12:45 am
- Forum: Bader
- Topic: Charge transfer in P-doped graphene
- Replies: 1
- Views: 12810
Charge transfer in P-doped graphene
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 atoms r...