Ab initio search for global minimum structures of neutral and anionic hydrogenated Li5 clusters

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dc.contributor.author Muz, İskender
dc.date.accessioned 2021-05-27T08:51:49Z
dc.date.available 2021-05-27T08:51:49Z
dc.date.issued 2013-06-03
dc.identifier.uri http://hdl.handle.net/20.500.11787/1798
dc.description.abstract The 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 Li5 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. tr_TR
dc.language.iso eng tr_TR
dc.publisher Elsevier tr_TR
dc.relation.isversionof 10.1016/j.chemphys.2013.04.002 tr_TR
dc.rights info:eu-repo/semantics/restrictedAccess tr_TR
dc.subject Stochastic search tr_TR
dc.subject Lithium hydride tr_TR
dc.subject Hydrogen storage tr_TR
dc.subject Structural properties tr_TR
dc.subject Fragmentation tr_TR
dc.title Ab initio search for global minimum structures of neutral and anionic hydrogenated Li5 clusters tr_TR
dc.type article tr_TR
dc.relation.journal Chemical Physics tr_TR
dc.contributor.department Nevşehir Hacı Bektaş Veli Üniversitesi, eğitim fakültesi, matematik ve fen bilimleri eğitmi bölümü tr_TR
dc.contributor.authorID 33985 tr_TR
dc.identifier.volume 418 tr_TR
dc.identifier.startpage 14 tr_TR
dc.identifier.endpage 21 tr_TR


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