Structural and optical properties of Ni atoms and Ni 55 cluster adsorbed on a rutile TiO 2 (110) surface
Por:
Castillo-Robles J.M., Orgaz E.
Publicada:
20 feb 2018
Categoría:
Physical and theoretical chemistry
Resumen:
Adsorbed Ni in a clean rutile 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 Ni 55 cluster on TiO 2 show a strong trend to keep the free cluster shape with a small but significant charge transfer to the TiO 2 surface. The optical properties investigation of the Ni 55 cluster on rutile (110) indicates the development of an absorption band in the visible region. © 2018, Springer-Verlag GmbH Germany, part of Springer Nature.
Filiaciones:
Castillo-Robles J.M.:
Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, Cd. Universitaria, Coyoacán, Mexico
Orgaz E.:
Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, Cd. Universitaria, Coyoacán, Mexico
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