Hi, I would like to study adsorption of organic compound on the surface of TiO2. I need to build a 3*3 surface of TiO2. There are two ways to do this: 1- optimizing unit cell of TiO2 and then repeat the coordination to construct 3*3 surface and its slab. 2- optimize 3*3*3 supercell and then cleave the surface with appropriate layers.
I think due to the reconstruction and relaxation of slab, it is better to use the second way. Is it right? James Lee Master student in Chemical Engineering. ____________________________________________________________ FREE 3D MARINE AQUARIUM SCREENSAVER - Watch dolphins, sharks & orcas on your desktop! Check it out at http://www.inbox.com/marineaquarium _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
