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Density functional study of physical and chemical properties of nano size Boron Clusters: B-n (n=13-20)

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dc.contributor.author Atış, Murat
dc.contributor.author Özdoğan, Cem
dc.contributor.author Güvenç, Büşra
dc.date.accessioned 2016-05-12T07:09:20Z
dc.date.available 2016-05-12T07:09:20Z
dc.date.issued 2009-08
dc.identifier.citation Atış, M., Özdoğan, C., Güvenç, Z.B. (2009). Density functional study of physical and chemical properties of nano size Boron Clusters: B-n (n=13-20). Chinese Journal of Chemical Pyhsics, 22(4), 380-388. http://dx.doi.org/10.1088/1674-0068/22/04/380-388 tr_TR
dc.identifier.issn 1674-0068
dc.identifier.uri http://hdl.handle.net/20.500.12416/996
dc.description.abstract Boron is an element that has ability to build strong and highly directional bonds with boron itself. As a result, boron atoms form diverse structural motifs, ultimately can yield distinct nano structures, such as planar, quasi-planar, convex, cage, open-cage, tubular, spherical., ring, dome-like, shell, capsule, and so on, i.e., it can take almost any shape. Therefore, a deep understanding of the physical and chemical properties becomes important in boron cluster chemistry. Electronic and geometric structures, total and binding energies, harmonic frequencies, point symmetries, charge distributions, dipole moments, chemical bondings and the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gaps of neutral B-n (n=13-20) clusters have been investigated by, density functional theory (DFT), B3LYP with 6-311++G(d,p) basis set. Furthermore, the first and the second energy differences are used to obtain the most stable sizes. We have observed that almost all physical properties are size dependent, and double-ring tubular form of B-20 has the highest binding energy per atom. The icosahedral structure with an inside atom is found as impossible as a stable structure for the size thirteen. This structure transforms to an open-cage form. The structural transition from two-dimensional to three-dimensional is found at the size of 20 and consistent with the literature. The calculated charges by the Mulliken analysis show that there is a symmetry pattern with respect to the x-z and y-z planes for the charge distributions. The unusual planar stability of the boron clusters may be explained by the delocalized pi and sigma bonding characteristic together with the existence of the multicentered bonding. The results have been compared to available studies in the literature tr_TR
dc.language.iso eng tr_TR
dc.publisher Chinese Physical Soc tr_TR
dc.relation.isversionof 10.1088/1674-0068/22/04/380-388 tr_TR
dc.rights info:eu-repo/semantics/closedAccess
dc.subject Cluster tr_TR
dc.subject Boron tr_TR
dc.subject Density Functional Theory tr_TR
dc.title Density functional study of physical and chemical properties of nano size Boron Clusters: B-n (n=13-20) tr_TR
dc.type article tr_TR
dc.relation.journal Chinese Journal of Chemical Pyhsics tr_TR
dc.contributor.authorID 28225 tr_TR
dc.identifier.volume 22 tr_TR
dc.identifier.issue 4 tr_TR
dc.identifier.startpage 380 tr_TR
dc.identifier.endpage 388 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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