this is ACF.dat file of my boron doped 32 atom graphene sheet. what is the charge transfer from boron to carbon?
# X Y Z CHARGE MIN DIST ATOMIC VOL
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1 -0.0212 1.3839 0.0000 3.8676 0.5065 25.6371
2 1.2097 0.6732 0 ...
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- Tue Aug 09, 2011 4:45 am
- Forum: Bader
- Topic: how to calculate charge transfer in ACF.dat
- Replies: 1
- Views: 13330