Title: | Model of 3D-impurities influence on the electric charge of oxide nanoparticles surface |
Type of product: | Theory and calculations of the electronic structure of oxide nanoparticles |
Description: | A quantum-mechanical modeling of electronic structure zirconia that 3D-doped impurities calculations of single-electron energy levels in the valence and forbidden zones plates cubic zirconium dioxide (111) and undoped with cationic 3d-impurities. |
Technical advantages: | Using computer modeling predicted effect 3d-cation doping on the negative surface charge of zirconiа particles. As the quantum-mechanical calculations, the negative electric charge of the surface (111) of the zirconia plate is reduced both in stabilizing yttrium, and at all 3d-doping cationic additives. The largest decrease in negative surface charge should have been doped with nickel (15%) and cobalt (20%). |
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