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Abstract Adsorbed Ni in a clean rutile $$\hbox {TiO}_{2}$$TiO2 (110) surface has been investigated by computing the electronic band structure and the optical linear response properties within the density functional… Click to show full abstract
Abstract Adsorbed Ni in a clean rutile $$\hbox {TiO}_{2}$$TiO2 (110) surface has been investigated by computing the electronic band structure and the optical linear response properties within the density functional theory. We have determined the nucleation preferred sites by investigating the equilibrium geometries and their corresponding binding energies. The electronic properties of a closed-shell Mackay icosahedral $$\hbox {Ni}_{55}$$Ni55 cluster on $$\hbox {TiO}_2$$TiO2 show a strong trend to keep the free cluster shape with a small but significant charge transfer to the $$\hbox {TiO}_2$$TiO2 surface. The optical properties investigation of the $$\hbox {Ni}_{55}$$Ni55 cluster on rutile (110) indicates the development of an absorption band in the visible region.