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Effects of hydrogen hosting on cage structures of boron clusters: density functional study of B(m)H(n) (m=5-10 and n <= m) complexes

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dc.contributor.author Böyükata, Mustafa
dc.contributor.author Özdoğan, Cem
dc.contributor.author Güvenç, Ziya B.
dc.date.accessioned 2016-04-27T10:34:16Z
dc.date.available 2016-04-27T10:34:16Z
dc.date.issued 2008-02
dc.identifier.citation Böüyükata, M., Özdoğn, C., Güvenç, Z.B. (2008). Effects of hydrogen hosting on cage structures of boron clusters: density functional study of B(m)H(n) (m=5-10 and n <= m) complexes. Physica Scripta, 77(2). http://dx.doi.org/10.1088/0031-8949/77/02/025602 tr_TR
dc.identifier.issn 0031-8949
dc.identifier.uri http://hdl.handle.net/20.500.12416/919
dc.description.abstract The structural stability of hydrogen bonded boron microclusters has been studied by using the density functional theory. Effects of the increasing number of hydrogen atoms on the cage geometries of B(5)-B(10) clusters, and the distortion of the cage configurations of the boranes are assessed. The possible stable structures of B(m)H(n)(m = 5-10 and n <= m) boron hydrides, their binding energies, HOMO-LUMO energy gaps and the total atomic charges of the B(m) in the complexes are determined. For the series of B(5)H(n), B(7)H(n), and B(9)H(n) major structural changes are observed tr_TR
dc.language.iso eng tr_TR
dc.publisher IOP Publishing Ltd tr_TR
dc.relation.isversionof 10.1088/0031-8949/77/02/025602 tr_TR
dc.rights info:eu-repo/semantics/closedAccess
dc.subject AB-Initio tr_TR
dc.subject Electronic-Structure tr_TR
dc.subject Bare Boron tr_TR
dc.subject Hydrides tr_TR
dc.subject Stability tr_TR
dc.subject Isomers tr_TR
dc.title Effects of hydrogen hosting on cage structures of boron clusters: density functional study of B(m)H(n) (m=5-10 and n <= m) complexes tr_TR
dc.type article tr_TR
dc.relation.journal Physica Scripta tr_TR
dc.contributor.authorID 120207 tr_TR
dc.identifier.volume 77 tr_TR
dc.identifier.issue 2 tr_TR
dc.contributor.department Çankaya Üniversitesi, Fen Edebiyat Fakültesi, Bilgisayar Mühendisliği Bölümü; Çankaya Üniversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği Bölümü tr_TR


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