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An investigation of hydrogen bonded neutral B4Hn (n=1-11) and anionic B4H11(-1) clusters: Density functional study

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dc.contributor.author Böyükata, Mustafa
dc.contributor.author Özdoğan, Cem
dc.contributor.author Güvenç, Ziya B.
dc.date.accessioned 2016-04-06T12:45:57Z
dc.date.available 2016-04-06T12:45:57Z
dc.date.issued 2007-03-28
dc.identifier.citation Böyükata, M., Özdoğan, C., Güvenç, Z.B. (2007). An investigation of hydrogen bonded neutral B4Hn (n=1-11) and anionic B4H11(-1) clusters: Density functional study. Journal of Molecular Structure-Theochem, 805(1-3), 91-100. http://dx.doi.org/10.1016/j.theochem.2006.10.015 tr_TR
dc.identifier.issn 0166-1280
dc.identifier.uri http://hdl.handle.net/20.500.12416/855
dc.description.abstract In this study, detailed analysis of the structural stability of hydrogen bonded four-atom boron clusters within the framework of density functional theory (DFT) is presented. Effects of the number of hydrogen atoms on the structural stability of 134, binding energy of the clusters, and also on the boron-hydrogen binding energy are investigated. Attention is also paid to the determination of energetically the most stable geometries of B4Hn (n = 1-11) boron hydrides, and to their isomers. The lower-lying electronic states of the B4Hn structures are investigated. In addition natural electron configurations of the most stable clusters and charge transfer between the atoms in the cluster are also analyzed. Furthermore, the stability of anionic form of B4H11(-1) cluster is examined tr_TR
dc.language.iso eng tr_TR
dc.publisher Elsevier Science tr_TR
dc.relation.isversionof 10.1016/j.theochem.2006.10.015 tr_TR
dc.rights info:eu-repo/semantics/closedAccess
dc.subject Hydrogen Storage tr_TR
dc.subject Boron Hydrides tr_TR
dc.subject Density Functional Calculations tr_TR
dc.subject Cluster Compounds tr_TR
dc.title An investigation of hydrogen bonded neutral B4Hn (n=1-11) and anionic B4H11(-1) clusters: Density functional study tr_TR
dc.type article tr_TR
dc.relation.journal Journal of Molecular Structure-Theochem tr_TR
dc.contributor.authorID 120207 tr_TR
dc.identifier.volume 805 tr_TR
dc.identifier.issue 1-3 tr_TR
dc.identifier.startpage 91 tr_TR
dc.identifier.endpage 100 tr_TR
dc.contributor.department Çankaya Üniversitesi, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümü; Çankaya Üniversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği Bölümü tr_TR


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