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Structural and optical properties of Ni atoms and \(\hbox {Ni}_{55}\) cluster adsorbed on a rutile \(\hbox {TiO}_{2}\) (110) surface

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Abstract

Adsorbed Ni in a clean rutile \(\hbox {TiO}_{2}\) (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 \(\hbox {Ni}_{55}\) cluster on \(\hbox {TiO}_2\) show a strong trend to keep the free cluster shape with a small but significant charge transfer to the \(\hbox {TiO}_2\) surface. The optical properties investigation of the \(\hbox {Ni}_{55}\) cluster on rutile (110) indicates the development of an absorption band in the visible region.

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Acknowledgements

The authors would like to thank DGTIC-UNAM for providing us part of the computing facilities and the financial support provided by PAIP-FQUNAM and DGAPA-UNAM under Grant Number IN113116.

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  1. Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, Cd. Universitaria, Coyoacán, CP 04510, Mexico

    José M. Castillo-Robles & Emilio Orgaz

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  1. José M. Castillo-Robles
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Correspondence to Emilio Orgaz.

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Published as part of the special collection of articles “In Memoriam of Claudio Zicovich”.

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Castillo-Robles, J.M., Orgaz, E. Structural and optical properties of Ni atoms and \(\hbox {Ni}_{55}\) cluster adsorbed on a rutile \(\hbox {TiO}_{2}\) (110) surface. Theor Chem Acc 137, 31 (2018). https://doi.org/10.1007/s00214-018-2211-6

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