Chutia, A;
Willock, DJ;
Catlow, CRA;
(2018)
The electronic properties of Au clusters on CeO2 (110) surface with and without O-defects.
Faraday Discussions
, 208
pp. 123-145.
10.1039/c8fd00002f.
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Abstract
We use density functional theory with Hubbard corrections (DFT+U) to understand the local electronic properties of Au adatom and Au2 dimer adsorption on the CeO2 (110) surface. We show that, based on the initial geometries, we can observe Au species in a variety of charge states including Au+, Au−, Auδ− and Auδ+–Auδ−. We present a detailed discussion using Bader charge analysis and partial density of states to support our observations. We also discuss the influence of solvent on the adsorption of Au adatoms adsorbed on top of an O-vacancy, which shows interesting geometrical and electronic properties.
| Type: | Article |
|---|---|
| Title: | The electronic properties of Au clusters on CeO2 (110) surface with and without O-defects |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c8fd00002f |
| Publisher version: | https://doi.org/10.1039/C8FD00002F |
| Language: | English |
| Additional information: | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (http://creativecommons.org/licenses/by/3.0/) |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10065209 |
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