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by ihkwon
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...