A density functional study of small Li-B and Li-B-H clusters

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dc.contributor.authorYıldırım, Erdem Kamil
dc.contributor.authorGüvenç, Ziya B.
dc.date.accessioned2020-06-25T17:48:24Z
dc.date.available2020-06-25T17:48:24Z
dc.date.issued2009
dc.departmentKırıkkale Üniversitesi
dc.description.abstractIn this work we present the results of a detailed theoretical research for the small LinBm clusters and their hydrogen storage properties by means of density functional theory. All calculations were performed by using Gaussian03 program. For the optimization of the clusters 6-311++G(d,p) basis set was employed. We have chosen global minimum of B-6 cluster as the starting point and replaced the boron atoms one at a time, in a stepwise manner, with Li atoms. For these new structures we have searched for the stable configurations, and calculated their energies, HOMO-LUMO energy gaps, Raman and infrared data, average boron, and lithium charge distribution, and vibrational frequencies. Our results show that as the number of Li atoms increases, stability of the clusters decreases and they become more reactive. In addition to that, there are significant charge transfers from boron atoms to lithium atoms on average. The hydrogen storage capabilities of the most stable isomers of LinBm and B-6 clusters have also been investigated by the same methods, and the results are compared. The Li3B3 has the highest hydrogen storage capacity among the clusters investigated in this study. Furthermore, formation of hydrogen molecules is observed in the vicinity of the clusters, some of which are attached to the Li atoms. In addition, as the number of hydrogen atoms increases, the boron atoms are separated from the other boron atoms, and they form satellite BHx (x = 3,4) clusters around the center. These are attached to the system by a bridging bond of a hydrogen or a Li atom. (C) 2009 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.en_US
dc.description.sponsorshipKIRIKKALE UNIVERSITYKirikkale University [2008/21]; CANKAYA UNIVERSITYCankaya University; TUBITAKTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [10ST084]en_US
dc.description.sponsorshipWe would like to thank KIRIKKALE UNIVERSITY and CANKAYA UNIVERSITY for the support they provided. This work is supported through the Kirikkale University BAP Project number 2008/21, and TUBITAK project number 10ST084, 2005.en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1016/j.ijhydene.2009.03.051
dc.identifier.endpage4816en_US
dc.identifier.issn0360-3199
dc.identifier.issn1879-3487
dc.identifier.issue11en_US
dc.identifier.scopus2-s2.0-67349198897
dc.identifier.scopusqualityQ1
dc.identifier.startpage4797en_US
dc.identifier.urihttps://doi.org/10.1016/j.ijhydene.2009.03.051
dc.identifier.urihttps://hdl.handle.net/20.500.12587/4438
dc.identifier.volume34en_US
dc.identifier.wosWOS:000267562100013
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofInternational Journal Of Hydrogen Energy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHydrogen energyen_US
dc.subjectHydrogen storageen_US
dc.subjectDFTen_US
dc.subjectBoronen_US
dc.subjectLien_US
dc.subjectHen_US
dc.subjectLiBen_US
dc.subjectClusteren_US
dc.subjectGaussian03en_US
dc.titleA density functional study of small Li-B and Li-B-H clustersen_US
dc.typeArticle

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