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

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dc.contributor.author Yıldırım, Erdem Kamil
dc.contributor.author Güvenç, Büşra
dc.date.accessioned 2016-05-03T08:31:22Z
dc.date.available 2016-05-03T08:31:22Z
dc.date.issued 2009-06
dc.identifier.citation Yıldırım, E.K., Güvenç. Z.B. (2009). A density functional study of small Li-B and Li-B-H clusters. International Journal of Hydrogen Energy , 34(11), 4797-4816. http://dx.doi.org/10.1016/j.ijhydene.2009.03.051 tr_TR
dc.identifier.issn 0360-3199
dc.identifier.uri http://hdl.handle.net/20.500.12416/968
dc.description.abstract In this work we present the results of a detailed theoretical research for the small Li(n)B(m) 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 Li(n)B(m) and B(6) clusters have also been investigated by the same methods, and the results are compared. The Li(3)B(3) 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 BH(x) (x = 3,4) clusters around the center. These are attached to the system by a bridging bond of a hydrogen or a Li atom tr_TR
dc.language.iso eng tr_TR
dc.publisher Pergamon-Elsevier Science Ltd tr_TR
dc.relation.isversionof 10.1016/j.ijhydene.2009.03.051 tr_TR
dc.rights info:eu-repo/semantics/closedAccess
dc.subject Hydrogen Energy tr_TR
dc.subject Hydrogen Storage tr_TR
dc.subject DFT tr_TR
dc.subject Boron tr_TR
dc.subject Li tr_TR
dc.subject H tr_TR
dc.subject LiB tr_TR
dc.subject Cluster tr_TR
dc.subject Gaussian03 tr_TR
dc.title A density functional study of small Li-B and Li-B-H clusters tr_TR
dc.type article tr_TR
dc.relation.journal International Journal of Hydrogen Energy tr_TR
dc.contributor.authorID 1155 tr_TR
dc.identifier.volume 34 tr_TR
dc.identifier.issue 11 tr_TR
dc.identifier.startpage 4797 tr_TR
dc.identifier.endpage 4816 tr_TR
dc.contributor.department Çankaya Üniversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği tr_TR


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