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Hydrogen hosting of nano scale boron clusters

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dc.contributor.author Büyükata, M.
dc.contributor.author Özdoğan, C.
dc.contributor.author Güvenç, Z.B.
dc.date.accessioned 2024-03-18T11:48:02Z
dc.date.available 2024-03-18T11:48:02Z
dc.date.issued 2008
dc.identifier.citation Büyükkata M.; Özdoğan, C.; Güvenç, Z.B. (2008). "Hydrogen hosting of nano scale boron clusters", Romanian Journal of Information Science and Technology, Vol.11, No.1, pp.59-70. tr_TR
dc.identifier.issn 14538245
dc.identifier.uri http://hdl.handle.net/20.500.12416/7604
dc.description.abstract In this paper the Density Functional Results of hydrogen bonded boron micro clusters with B3LYP/6-311++G(d,p) level of computations will be presented. Energetics and structural stability with their possible stable geome- tries of various selected micro complexes of BmHn (for m and n<11) boron hydrides have been analysed, and their binding energies with HOMO-LUMO energy gaps have been determined. Mainly, e®ects of the number of hydrogen atoms on the structures of the boranes are assessed. Moreover, for the cage con̄gurations their distortions have been investigated for the neutral, anionic and cationic cases. It has been observed that there have been two opposing factors for the cage con̄gurations. One of which is the \peeling' of the cage structures by the hydrogen atoms, and the other one is reforming a smaller cage form simultaneously with the remaining boron atoms inside. This is observed mostly for the odd values of m. From our studies it has been also observed that with the bare boron clusters alone, it is di±cult to increase the capacity of the hydrogen storage. Therefore, further studies are necessary with the boron complexes. tr_TR
dc.language.iso eng tr_TR
dc.rights info:eu-repo/semantics/closedAccess tr_TR
dc.title Hydrogen hosting of nano scale boron clusters tr_TR
dc.type article tr_TR
dc.relation.journal Romanian Journal of Information Science and Technology tr_TR
dc.identifier.volume 11 tr_TR
dc.identifier.issue 1 tr_TR
dc.identifier.startpage 59 tr_TR
dc.identifier.endpage 70 tr_TR
dc.contributor.department Çankaya Üniversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği Bölümü tr_TR


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