Application of accelerated long-range corrected exchange functional [LC-DFT(2Gau)] to periodic boundary condition systems: CO adsorption on Cu(111) surface
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Le résumé fourni par la source
Several different types of density functional theory (DFT) exchange correlation functionals were applied to a periodic boundary condition (PBC) system [carbon monoxide (CO) adsorbed on Cu(111): CO/Cu(111)] and the differences in the results calculated using these functionals were compared. The exchange correlation functionals compared were those of Perdew-Burke-Ernzerhof (PBE) and those of long-range corrected density functional theory (LC-DFT), such as LC-ωPBE(2Gau) and LC-BLYP(2Gau). Solid state properties such as the partial density of states were calculated in order to elucidate the detailed adsorption mechanisms and back-bonding peculiar to the CO/Cu(111) system. In addition, our benchmark analysis of the correlations among the orbitals of CO and Cu metal using LC-DFT reasonably was in line with the experimentally observed adsorption site. The computation time was reasonable, and other numerical results were found to agree well with the experimental results and also with the theoretical results of other researchers. This suggests that the long-range Hartree-Fock exchange integral should be included to correctly predict the electronic nature of PBC systems.
Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.
Le contrôle bibliographique ouvert
DOI retrouvé dans Crossref DOI retrouvé ; titre concordant.
- Titre Crossref
- Application of accelerated long-range corrected exchange functional [LC-DFT(2Gau)] to periodic boundary condition systems: CO adsorption on Cu(111) surface
- Date Crossref
- 12/03/2020
- Éditeur
- AIP Publishing
- Type
- journal-article
Ce recoupement confirme des métadonnées liées au DOI. Il ne confirme ni la méthode ni les conclusions de l’étude, et il ne compte pas comme une seconde source scientifique indépendante.
Où se fait cette recherche
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University of Tsukuba Center for Computational Sciences pays non établi dans la noticeUniversité ou école supérieure
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Kyoto University Elements Strategy Initiative for Catalysts and Batteries (ESICB) pays non établi dans la noticeUniversité ou école supérieure
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RIKEN Center for Computational Science pays non établi dans la noticeStructure de recherche
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Daegu University Department of Chemistry Education pays non établi dans la noticeUniversité ou école supérieure
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KIOXIA Corporation (Japan) pays non établi dans la noticeEntreprise
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Institute of Memory Technology Research and Development Center pays non établi dans la noticeStructure de recherche
Center for Computational Sciences — University of Tsukuba, Elements Strategy Initiative for Catalysts and Batteries (ESICB) — Kyoto University et RIKEN Center for Computational Science, avec 3 autres affiliations.
Une affiliation ne permet pas de déduire la nationalité d’un auteur.