Structure and Energetic of Bn (n = 2–12) Clusters: Electronic Structure Calculations

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dc.contributor.authorAtis, Murat
dc.contributor.authorÖzdoğan, Cem
dc.contributor.authorGüvenç, Ziya B.
dc.date.accessioned2020-06-25T17:43:55Z
dc.date.available2020-06-25T17:43:55Z
dc.date.issued2007
dc.descriptionATIS, Murat/0000-0003-4429-6897; Ozdogan, Cem/0000-0002-9644-0013
dc.description.abstractThe 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 B-n (n = 2-12) clusters have been investigated using density functional theory (DFT), B3LYP with 6-311 + + G(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. (C) 2006 Wiley Periodicals, Inc.en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1002/qua.21171
dc.identifier.endpage744en_US
dc.identifier.issn0020-7608
dc.identifier.issn1097-461X
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-33846301052
dc.identifier.scopusqualityQ2
dc.identifier.startpage729en_US
dc.identifier.urihttps://doi.org10.1002/qua.21171
dc.identifier.urihttps://hdl.handle.net/20.500.12587/3945
dc.identifier.volume107en_US
dc.identifier.wosWOS:000242706900023
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWileyen_US
dc.relation.ispartofInternational Journal Of Quantum Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectboron clustersen_US
dc.subjectdensity functional theoryen_US
dc.subjectgrowth mechanismen_US
dc.titleStructure and Energetic of Bn (n = 2–12) Clusters: Electronic Structure Calculationsen_US
dc.typeArticle

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