Dear Forum,
I want to performe some calculations on TiO2 surfaces using slab model. In these systems, some papers pointed out that calculations on the slab with single surface (that is ,the atoms in the bottom layer of the slab fixed at the bulk position and the dangling bonds are saturated by pseudo-Hydrogen atoms ) can give reasonable results.
So I have the question where or how I can obtain these potentials of the pseudo-Hydrogen atoms with fractional nuclei charges, espacilly the nuclei charges of 4/3 and 2/3 as some papers reported.
In addition, the PW91 and PBE potential are used in all our calculations.
Thanks a lot!
About the potentials of the pseudo-Hydrogen atoms!
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cbFeng200881
About the potentials of the pseudo-Hydrogen atoms!
Last edited by cbFeng200881 on Thu Sep 17, 2009 5:18 am, edited 1 time in total.
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crajesh
About the potentials of the pseudo-Hydrogen atoms!
Hi ..
The Pseudopotentilas of H atoms with varoius charges (both positive and negative) are availabe in the pseudopetntial folder of the vasp package
rajesh
The Pseudopotentilas of H atoms with varoius charges (both positive and negative) are availabe in the pseudopetntial folder of the vasp package
rajesh
Last edited by crajesh on Fri Sep 18, 2009 5:17 am, edited 1 time in total.