SURFACE OXIDE CALCULATIONS - IDIPOL ?
Posted: Fri Apr 17, 2009 7:58 am
For the surface oxide slab calculations I have tried to do them in 3 ways:
1) with oxide layer only on one side of the slab (no mirror structure) with IDIPOL=3;
2) with mirror surface without IDIPOL
3) with mirror surface with IDIPOL=3.
I did not include LDIPOL=T in any of the calculations.
Results for the first two gives the similar results for the adsorption energy of the oxygen. Still I am not sure what approach is the right one.
Thanks
1) with oxide layer only on one side of the slab (no mirror structure) with IDIPOL=3;
2) with mirror surface without IDIPOL
3) with mirror surface with IDIPOL=3.
I did not include LDIPOL=T in any of the calculations.
Results for the first two gives the similar results for the adsorption energy of the oxygen. Still I am not sure what approach is the right one.
Thanks