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2004-10-01

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Optical properties of Cu nano-clusters supported on MgO(100)

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https://doi.org/10.1063/1.1796311

Resum

The vertical transitions of Cu atoms, dimers, and tetramers deposited on the MgO surface have been investigated by means of ab initio calculations based either on complete active space second-order perturbation theory or on time-dependent density functional theory. Three adsorption sites have been considered as representative of the complexity of the MgO surface: regular sites at flat (100) terraces, extended defects such as monoatomic steps, and point defects such as neutral oxygen vacancies (F or color centers) The optical properties of the supported Cu clusters have been compared with those of the corresponding gas-phase units. Upon deposition a substantial modification of the energy levels of the supported cluster is induced by the Pauli repulsion with the substrate. This causes shifts in the optical transitions going from free to supported clusters. The changes in cluster geometry induced by the substrate have a much smaller effect on the optical absorption bands. On F centers the presence of filled impurity levels in the band gap of MgO results in a strong mixing with the empty levels of the Cu atoms and clusters with consequent deep changes in the optical properties of the color centers. The results allow to interpret electron energy loss spectra of Cu atoms deposited on MgO thin films.

Matèries

Espectroscòpia de pèrdua d'energia d'electrons, Pel·lícules fines, Propietats òptiques, Defectes cristal·lins

Matèries (anglès)

Electron energy loss spectroscopy, Thin films, Optical properties, Crystals defects

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Articles publicats en revistes (Ciència dels Materials i Química Física)

Citació

DEL VITTO, Annalisa, SOUSA ROMERO, Carmen, ILLAS I RIERA, Francesc, PACCHIONI, Gianfranco. Optical properties of Cu nano-clusters supported on MgO(100). _Journal of Chemical Physics_. 2004. Vol. 121, núm. 15, pàgs. 7457-7466. [consulta: 24 de gener de 2026]. ISSN: 0021-9606. [Disponible a: https://hdl.handle.net/2445/150657]

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