DSpace Repository

Hydrogen hosting on aluminum-doped boron clusters: Density functional theory

Show simple item record

dc.contributor.author Böyükata, Mustafa
dc.contributor.author Güvenç, Ziya B.
dc.date.accessioned 2022-05-20T12:03:25Z
dc.date.available 2022-05-20T12:03:25Z
dc.date.issued 2009-12-29
dc.identifier.citation Böyükata, Mustafa; Güvenç, Ziya B. (2009). "Hydrogen hosting on aluminum-doped boron clusters: Density functional theory", Journal of Physics: Conference Series, Vol. 194, No. 15. tr_TR
dc.identifier.issn 1742-6588
dc.identifier.uri http://hdl.handle.net/20.500.12416/5531
dc.description.abstract The geometries, stabilities, and energetics of aluminum doped boron clusters, up to 13-atom, and their various hydrogenated complexes have been investigated via the density functional theory (DFT). The geometry optimizations have been carried out by using B3LYP functional and 6-311++G11 basis set. Up to 5-atom clusters arrangements of the atoms, in the most stable structures, have two-dimensional forms. From 6- to 13-atom clusters three-dimensional forms are favored by the lowest energy structures. Hydrogen hosting effects the structures of AlBn clusters. Adding an Al atom to the cage B12 leads structural changes but hydrogenated boron, B12H12 can resist to Al effect. © 2009 IOP Publishing Ltd. tr_TR
dc.language.iso eng tr_TR
dc.relation.isversionof 10.1088/1742-6596/194/15/152002 tr_TR
dc.rights info:eu-repo/semantics/openAccess tr_TR
dc.title Hydrogen hosting on aluminum-doped boron clusters: Density functional theory tr_TR
dc.type conferenceObject tr_TR
dc.relation.journal Journal of Physics: Conference Series tr_TR
dc.identifier.volume 194 tr_TR
dc.identifier.issue 15 tr_TR
dc.contributor.department Çankaya Üniversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği Bölümü tr_TR


Files in this item

This item appears in the following Collection(s)

Show simple item record