Search found 1 match
- Mon Sep 07, 2015 5:12 am
- Forum: Bader
- Topic: Bader charges for Ge-Ge Dimers on Ge(2x1) surface
- Replies: 1
- Views: 11405
Bader charges for Ge-Ge Dimers on Ge(2x1) surface
I'm trying to get correct Bader charges for Ge-Ge dimers on Ge(2x1) surface reconstruction. The slab has 2 identical (2x1) surfaces with 4 dimers per surface. The slab has 64 atoms (with no H passivation). If Ge bulk atom has Bader charge 4, the upper atom in the dimer should have Bader charge aroun...