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Dft Study of Al Doped Cage B12hn Clusters

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dc.contributor.author Böyükata, Mustafa
dc.contributor.author Güvenç, Ziya B.
dc.date.accessioned 2020-04-15T13:05:11Z
dc.date.available 2020-04-15T13:05:11Z
dc.date.issued 2011-07
dc.identifier.citation Boyukata, Mustafa; Guvenc, Ziya B. "DFT study of Al doped cage B12Hn clusters", International Journal of Hydrogen Energyi, Vol. 36, No. 14, pp. 8392-8402, (2011) tr_TR
dc.identifier.issn 1879-3487
dc.identifier.issn 0360-3199
dc.identifier.uri http://hdl.handle.net/20.500.12416/3144
dc.description.abstract Density Functional Theory (DFT) with B3LYP/6-311++g** level has been performed to investigate the electronic structures of cage B12Hn for up to n <= 12 and AlB12Hn for up to n <= 13. Moreover, the computations has been extended to the charged clusters of [B12H12](q), [AlB12H12](q) and [AlB12H13](q) where (q = +/- 1 and +/- 2). Their energetics are calculated and structural analysis have been carried out. Cage form of the B-12 remains stable against to hydrogen adsorptions. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. tr_TR
dc.language.iso eng tr_TR
dc.publisher Pergamon-Elsevier Science LTD tr_TR
dc.relation.isversionof 10.1016/j.ijhydene.2011.04.078 tr_TR
dc.rights info:eu-repo/semantics/closedAccess tr_TR
dc.subject Density Functional Theory tr_TR
dc.subject Boron tr_TR
dc.subject Hydrogen tr_TR
dc.subject Aluminum tr_TR
dc.subject Nano Size Clusters tr_TR
dc.title Dft Study of Al Doped Cage B12hn Clusters tr_TR
dc.type article tr_TR
dc.relation.journal International Journal of Hydrogen Energy tr_TR
dc.identifier.volume 36 tr_TR
dc.identifier.issue 14 tr_TR
dc.identifier.startpage 8392 tr_TR
dc.identifier.endpage 8402 tr_TR
dc.contributor.department Çankaya Ünversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği Bölümü tr_TR


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