2D quasi-planar or 3D structures? A comparison between CrBn (n=2-10) wheel-like clusters and their corresponding 3D pyramidal clusters, and their hydrogen storage capability

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dc.contributor.authorYildirim, Emel Kamil
dc.date.accessioned2020-06-25T18:12:51Z
dc.date.available2020-06-25T18:12:51Z
dc.date.issued2015
dc.departmentKırıkkale Üniversitesi
dc.description.abstractIn this study, we investigated stable structures for a transition metal atom-boron (CrB) wheel-like clusters and compared them with their corresponding 3D counterparts by means of density functional theory (DFT). In addition, hydrogen storage capability of the wheel-like system was investigated. All simulations were performed at the B3LYP/TZVP level of theory. We set out a complete route to the formation of CrB wheel-like clusters. Our results showed that, some of the clusters, investigated in this work (CrBn; n = 4, 6, 7, 8), either prefer to be in a 3D geometry rather than 2D quasi-planar or planar geometry. However, hydrogen doping has an interesting effect on both 2D quasi-planar and 3D geometries of this system. Simply it transforms the 3D structure, first, into a 2D quasi-planar, then a planar geometry. Furthermore, our results show that H-cluster interaction is too high for reversible hydrogen storage for these clusters.en_US
dc.description.sponsorshipKirikkale University BAP ProjectKirikkale University [2011/12]en_US
dc.description.sponsorshipThis work is supported through the Kirikkale University BAP Project number 2011/12.en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1142/S0217979215501726
dc.identifier.issn0217-9792
dc.identifier.issn1793-6578
dc.identifier.issue24en_US
dc.identifier.scopus2-s2.0-84942987847
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1142/S0217979215501726
dc.identifier.urihttps://hdl.handle.net/20.500.12587/6058
dc.identifier.volume29en_US
dc.identifier.wosWOS:000362455200002
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWorld Scientific Publ Co Pte Ltden_US
dc.relation.ispartofInternational Journal Of Modern Physics B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectClustersen_US
dc.subjectboronen_US
dc.subjectchromeen_US
dc.subjectwheel-likeen_US
dc.subjecthydrogen storageen_US
dc.subjectDFTen_US
dc.title2D quasi-planar or 3D structures? A comparison between CrBn (n=2-10) wheel-like clusters and their corresponding 3D pyramidal clusters, and their hydrogen storage capabilityen_US
dc.typeArticle

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