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Density functional study of AlBn clusters for n=1-14

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dc.contributor.author Böyükata, Mustafa
dc.contributor.author Güvenç, Büşra
dc.date.accessioned 2016-08-12T08:06:49Z
dc.date.available 2016-08-12T08:06:49Z
dc.date.issued 2011-03-17
dc.identifier.citation Böyükata, M., Güvenç, L. (2011). Density functional study of AlBn clusters for n=1-14. Journal of Alloys and Compounds, 509(11), 4214-4234. http://dx.doi.org/10.1016/j.jallcom.2011.01.053 tr_TR
dc.identifier.issn 0925-8388
dc.identifier.uri http://hdl.handle.net/20.500.12416/1229
dc.description.abstract Density functional theory (DFT) B3LYP at 6-311++G(d,p) level is employed to optimize the structures of AlBn (n = 1-14) microclusters. Analysis of the energetic and structural stability of these clusters and their various isomers are presented. Total and binding energies of the clusters have been calculated. Their harmonic frequencies, point symmetries, and the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gaps have been determined. Results are evaluated by comparing to the previous similar works tr_TR
dc.language.iso eng tr_TR
dc.publisher Elsevier Science S A tr_TR
dc.relation.isversionof 10.1016/j.jallcom.2011.01.053 tr_TR
dc.rights info:eu-repo/semantics/closedAccess
dc.subject Aluminum tr_TR
dc.subject Boron tr_TR
dc.subject Density Functional Theory tr_TR
dc.subject Cluster tr_TR
dc.title Density functional study of AlBn clusters for n=1-14 tr_TR
dc.type article tr_TR
dc.relation.journal Journal of Alloys and Compounds tr_TR
dc.identifier.volume 509 tr_TR
dc.identifier.issue 11 tr_TR
dc.identifier.startpage 4214 tr_TR
dc.identifier.endpage 4234 tr_TR
dc.contributor.department Çankaya Üniversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği tr_TR


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