I am confused how to bulid the 101 anatase and 210 brookite cluster. I have searched in the Q/A and some one suggest to bulid with material studio, then add H for the termination.

But in some publications I read they made TiO2 cluster without H termination, for example in the link below.

I have tried to build the cluster with CIF TiO2 structure as a start molecule then cleave the crystal, using Material Studio, but I don't know how to do then after that (how to edit the structure, there is a certain tric/technique?).

I hope anybody can give some advices to build this cluster model.

Thank you very much

Article Refractive Index Functions of TiO 2 Nanoparticles