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computations of adsorption of NO on TiO2
Date: 2012/12/02 19:24
Name: marzi

Dear OPENMX users,
I am optimizing a system composed of a TiO2 nanoparticle and a NO molecule. I optimized first TiO2 and NO as they were separated, then I put NO and TiO2 together with 9 Ang. distance, and optimized the system again. However, after finishing the optimization, the distance of NO and TiO2 does not change! and they were optimized in their initial locations. I expect NO to be absorbed on the surface of TIO2 (NO become closer to TiO2 at the optimized state). I repeat the computations with various solvers, orbitals and md types, but the results are the same. Please give me helps for improving my computations
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