About the potentials of the pseudo-Hydrogen atoms!
Posted: Thu Sep 17, 2009 5:18 am
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!
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!