Theoretical investigation of geometries, stabilities, electronic and optical properties for advanced Agn@(ZnO)42 (n=6-18) hetero-nanostructure

The structural properties of Agn@(ZnO)42 (n=6-18) core-shell nanoparticles have been investigated by the first principles calculations, and the core-shell nanostructure with n=13 is proved to be the most stable one for the first time. Ag13@(ZnO)42 core-shell nanostructure possesses higher chemistry activity and shows a red shift phenomenon in the light of the absorption spectrum compare to the (ZnO)48, this can be confirmed by the calculated electron structure. The visible-light could be absorbed by Ag13@(ZnO)42 to improve the photo-catalysis of (ZnO)48 nanostructure. Our results show good agreement with experiments.