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Structure and energetic of Bn (n 2–12) clusters: electronic structure calculations

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dc.contributor.author Atış, Murat
dc.contributor.author Özdoğan, Cem
dc.contributor.author Güvenç, Ziya B.
dc.date.accessioned 2016-03-30T11:48:25Z
dc.date.available 2016-03-30T11:48:25Z
dc.date.issued 2007-03-05
dc.identifier.citation Atış, M., Özdoğan, C., Güvenç, Z.B. (2007). Structure and energetic of Bn (n 2–12) clusters: electronic structure calculations. International Journal of Quantum Chemistry, 107(3), 729-744. http://dx.doi.org/10.1002/qua.21171 tr_TR
dc.identifier.issn 0020-7608
dc.identifier.uri http://hdl.handle.net/20.500.12416/777
dc.description.abstract The electronic and geometric structures, total and binding energies, first and second energy differences, harmonic frequencies, point symmetries, and highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gaps of small and neutral Bn (n 2–12) clusters have been investigated using density functional theory (DFT), B3LYP with 6-311G(d,p) basis set. Linear, planar, convex, quasi-planar, three-dimensional (3D) cage, and open-cage structures have been found. None of the lowest energy structures and their isomers has an inner atom; i.e., all the atoms are positioned at the surface. Within this size range, the planar and quasi-planar (convex) structures have the lowest energies. The first and the second energy differences are used to obtain the most stable sizes. A simple growth path is also discussed with the studied sizes and isomers. The results have been compared with previously available theoretical and experimental works tr_TR
dc.language.iso eng tr_TR
dc.publisher Wiley-Blackwell tr_TR
dc.relation.isversionof 10.1002/qua.21171 tr_TR
dc.rights info:eu-repo/semantics/closedAccess
dc.subject Boron Clusters tr_TR
dc.subject Density Functional Theory tr_TR
dc.subject Growth Mechanism tr_TR
dc.title Structure and energetic of Bn (n 2–12) clusters: electronic structure calculations tr_TR
dc.type article tr_TR
dc.relation.journal International Journal of Quantum Chemistry tr_TR
dc.identifier.volume 107 tr_TR
dc.identifier.issue 3 tr_TR
dc.identifier.startpage 729 tr_TR
dc.identifier.endpage 744 tr_TR
dc.contributor.department Çankaya Üniversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği tr_TR


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