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Density functional study of AlBn clusters for n=1-14

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dc.authorscopusid6507440638
dc.authorscopusid6701813798
dc.authorwosidBöyükata, Mustafa/W-3195-2017
dc.contributor.authorBoyukata, Mustafa
dc.contributor.authorGuvenc, Ziya B.
dc.date.accessioned2016-08-12T08:06:49Z
dc.date.available2016-08-12T08:06:49Z
dc.date.issued2011
dc.departmentÇankaya Universityen_US
dc.department-temp[Boyukata, Mustafa] Bozok Univ, Dept Phys, TR-66200 Yozgat, Turkey; [Guvenc, Ziya B.] Cankaya Univ, Dept Elect & Commun Engn, TR-06530 Ankara, Turkeyen_US
dc.description.abstractDensity functional theory (DFT) B3LYP at 6-311++G(d,p) level is employed to optimize the structures of AlBn (n = 1-14) microclusters. Analysis of the energetic and structural stability of these clusters and their various isomers are presented. Total and binding energies of the clusters have been calculated. Their harmonic frequencies, point symmetries, and the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gaps have been determined. Results are evaluated by comparing to the previous similar works. (C) 2011 Elsevier B.V. All rights reserved.en_US
dc.description.publishedMonth3
dc.description.sponsorshipTUBITAK in part by Bozok University [108T466]en_US
dc.description.sponsorshipThis work was supported by TUBITAK (Grant No. 108T466) in part by Bozok University.en_US
dc.description.woscitationindexScience Citation Index Expanded
dc.identifier.citationBöyükata, M., Güvenç, L. (2011). Density functional study of AlBn clusters for n=1-14. Journal of Alloys and Compounds, 509(11), 4214-4234. http://dx.doi.org/10.1016/j.jallcom.2011.01.053en_US
dc.identifier.doi10.1016/j.jallcom.2011.01.053
dc.identifier.endpage4234en_US
dc.identifier.issn0925-8388
dc.identifier.issn1873-4669
dc.identifier.issue11en_US
dc.identifier.scopus2-s2.0-79951678757
dc.identifier.scopusqualityQ1
dc.identifier.startpage4214en_US
dc.identifier.urihttps://doi.org/10.1016/j.jallcom.2011.01.053
dc.identifier.volume509en_US
dc.identifier.wosWOS:000288310200006
dc.identifier.wosqualityQ1
dc.language.isoenen_US
dc.publisherElsevier Science Saen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAluminumen_US
dc.subjectBoronen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectClusteren_US
dc.titleDensity functional study of AlBn clusters for n=1-14tr_TR
dc.titleDensity Functional Study of Albn Clusters for N=1-14en_US
dc.typeArticleen_US
dspace.entity.typePublication

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