Ab initio search for global minimum structures of neutral and anionic hydrogenated Li-5 clusters

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dc.contributor.authorMuz, Iskender
dc.contributor.authorAtis, Murat
dc.contributor.authorCanko, Osman
dc.contributor.authorYildirim, Erdem Kamil
dc.date.accessioned2020-06-25T18:07:11Z
dc.date.available2020-06-25T18:07:11Z
dc.date.issued2013
dc.departmentKırıkkale Üniversitesi
dc.descriptionATIS, Murat/0000-0003-4429-6897; Muz, Iskender/0000-0002-6882-5119
dc.description.abstractThe structure and some electronic properties of neutral and anionic Li5Hn (n = 0-6) clusters have been studied by using the stochastic search method with the B3LYP/6-31G level of theory. After searching possible isomers, first few isomers with the lowest energy have been recalculated by the B3LYP/6-311G++(2d,2p) and CCSD(T)/6-311G++(2d, 2p) level of theory. The method used in this study has been compared with the previously reported ab initio calculations, and its reliability has been confirmed. The anionic Li5Hn (n = 0-6) clusters are reported in this study for the first time. Our results show that in general, stability increases with increasing number of hydrogen atoms. The fragmentation energies of hydrogenated Li-5 clusters are easier to fragmentation the two hydrogen atoms than one hydrogen atom in hydrogenated clusters, and it is too high for the reversible hydrogen storage systems. (C) 2013 Elsevier B.V. All rights reserved.en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1016/j.chemphys.2013.04.002
dc.identifier.endpage21en_US
dc.identifier.issn0301-0104
dc.identifier.scopus2-s2.0-84877086661
dc.identifier.scopusqualityQ2
dc.identifier.startpage14en_US
dc.identifier.urihttps://doi.org/10.1016/j.chemphys.2013.04.002
dc.identifier.urihttps://hdl.handle.net/20.500.12587/5506
dc.identifier.volume418en_US
dc.identifier.wosWOS:000319384500003
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bven_US
dc.relation.ispartofChemical Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectStochastic searchen_US
dc.subjectLithium hydrideen_US
dc.subjectHydrogen storageen_US
dc.subjectStructural propertiesen_US
dc.subjectFragmentationen_US
dc.titleAb initio search for global minimum structures of neutral and anionic hydrogenated Li-5 clustersen_US
dc.typeArticle

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