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CASTELLANI , Norberto J.

Last name: CASTELLANI

First name: Norberto J.

April 27, 2020 (v1)

Publication

Metadata-only

On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)

Branda, María Marta Castellani, Norberto J. Grau-Crespo, Ricardo

The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface have been investigated in detail by means of periodic density functional theory-based calculations, using the LDA+U and GGA+U potentials for a broad range of U values, complemented with calculations employing the HSE06 hybrid functional. In...

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