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On the use of the BLYP functional for the DFT calculation of graphite-hydrogen systems

dc.contributor.authorAlexiadis, A.en
dc.contributor.authorKassinos, Stavros C.en
dc.creatorAlexiadis, A.en
dc.creatorKassinos, Stavros C.en
dc.date.accessioned2019-05-06T12:23:17Z
dc.date.available2019-05-06T12:23:17Z
dc.date.issued2010
dc.identifier.urihttp://gnosis.library.ucy.ac.cy/handle/7/48191
dc.description.abstractThis letter focuses on a possible pitfall that can occur in the DFT calculation of graphite-hydrogen interactions under tokamaks conditions. Calculations based on the BLYP functional, in fact, result in a stable -C2H3 group that other functionals (OLYP, XLYP, PBE and BP) do not confirm. © 2009 Elsevier B.V. All rights reserved.en
dc.language.isoengen
dc.sourceJournal of Nuclear Materialsen
dc.subjectFunctionalsen
dc.subjectFusion reactorsen
dc.subjectDFT calculationen
dc.subjectGraphiteen
dc.subjectHydrogenen
dc.subjectHydrogen interactionen
dc.subjectHydrogen systemen
dc.titleOn the use of the BLYP functional for the DFT calculation of graphite-hydrogen systemsen
dc.typeinfo:eu-repo/semantics/article
dc.identifier.doi10.1016/j.jnucmat.2009.10.066
dc.description.volume396
dc.description.startingpage307
dc.description.endingpage308
dc.author.facultyΠολυτεχνική Σχολή / Faculty of Engineering
dc.author.departmentΤμήμα Μηχανικών Μηχανολογίας και Κατασκευαστικής / Department of Mechanical and Manufacturing Engineering
dc.type.uhtypeArticleen
dc.contributor.orcidKassinos, Stavros C. [0000-0002-3501-3851]
dc.description.totalnumpages307-308
dc.gnosis.orcid0000-0002-3501-3851


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