O$_2$ on Ag(110): A puzzle for exchange-correlation functionals
| Autor: | Ivor Lončarić, Maite Alducin, J. Iñaki Juaristi |
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| Přispěvatelé: | Croatian Science Foundation, Eusko Jaurlaritza, Ministerio de Ciencia, Innovación y Universidades (España), Agencia Estatal de Investigación (España) |
| Rok vydání: | 2021 |
| Předmět: | |
| Zdroj: | Digital.CSIC. Repositorio Institucional del CSIC instname |
| ISSN: | 2019-1073 |
| DOI: | 10.48550/arxiv.2109.11833 |
| Popis: | Despite the great success of density functional theory in describing materials, there are still a few examples where current exchange-correlation functionals fail. We add another example to this list that drives further development of functionals. We show that the interaction of O2 with Ag(110) cannot be properly described by some of the most popular GGA, meta GGA, and hybrid functionals. We identify problems and provide clues for a functional that should be able to describe this and similar systems properly. This work has been supported in part by Croatian Science Foundation under the project UIP-2020-02-5675. We acknowledge financial support by the Gobierno Vasco-UPV/EHU Project No. IT1246-19 and the Spanish Ministerio de Ciencia e Innovación [Grant No. PID2019-107396GB-I00/AEI/10.13039/501100011033]. |
| Databáze: | OpenAIRE |
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