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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.authorBöyükata, Mustafa
dc.contributor.authorÖzdoğan, Cem
dc.contributor.authorGüvenç, Ziya B.
dc.contributor.authorID120207tr_TR
dc.date.accessioned2016-04-27T10:34:16Z
dc.date.available2016-04-27T10:34:16Z
dc.date.issued2008
dc.departmentÇankaya Üniversitesi, Fen Edebiyat Fakültesi, Bilgisayar Mühendisliği Bölümü; Çankaya Üniversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği Bölümüen_US
dc.description.abstractThe 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 observeden_US
dc.description.publishedMonth2
dc.identifier.citationBöüyükata, 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/10.1088/0031-8949/77/02/025602en_US
dc.identifier.doi10.1088/0031-8949/77/02/025602
dc.identifier.issn0031-8949
dc.identifier.issue2en_US
dc.identifier.urihttp://hdl.handle.net/20.500.12416/919
dc.identifier.volume77en_US
dc.language.isoenen_US
dc.publisherIOP Publishing Ltden_US
dc.relation.ispartofPhysica Scriptaen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAB-Initioen_US
dc.subjectElectronic-Structureen_US
dc.subjectBare Boronen_US
dc.subjectHydridesen_US
dc.subjectStabilityen_US
dc.subjectIsomersen_US
dc.titleEffects of hydrogen hosting on cage structures of boron clusters: density functional study of B(m)H(n) (m=5-10 and n <= m) complexestr_TR
dc.titleEffects of Hydrogen Hosting on Cage Structures of Boron Clusters: Density Functional Study of B(M)h(N) (M=5-10 and N <= M) Complexesen_US
dc.typeArticleen_US
dspace.entity.typePublication

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