Dft Study of Al Doped Cage B12hn Clusters

Böyükata, Mustafa; Güvenç, Ziya B.

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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