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NEYMAN , Konstantin M.

Last name: NEYMAN

First name: Konstantin M.

2015 (v1)

Publication

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How to determine accurate chemical ordering in several nanometer large bimetallic crystallites from electronic structure calculations

Kozlov, Sergey M Kovács, Gábor FERRANDO, RICCARDO

Chemical and physical properties of binary metallic nanoparticles (nanoalloys) are to a great extent defined by their chemical ordering, i.e. the pattern in which atoms of the two elements are located in a given crystal lattice. The reliable determination of the lowest-energy chemical ordering is a challenge that impedes in-depth studies of...

Uploaded on: April 14, 2023
April 27, 2020 (v1)

Publication

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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...

Uploaded on: December 4, 2022