Density Functional Study of Albn Clusters for N=1-14
| dc.contributor.author | Boyukata, Mustafa | |
| dc.contributor.author | Guvenc, Ziya B. | |
| dc.date.accessioned | 2016-08-12T08:06:49Z | |
| dc.date.accessioned | 2025-09-18T12:08:24Z | |
| dc.date.available | 2016-08-12T08:06:49Z | |
| dc.date.available | 2025-09-18T12:08:24Z | |
| dc.date.issued | 2011 | |
| dc.description.abstract | Density 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.sponsorship | TUBITAK in part by Bozok University [108T466] | en_US |
| dc.description.sponsorship | This work was supported by TUBITAK (Grant No. 108T466) in part by Bozok University. | en_US |
| dc.identifier.citation | Böyükata, 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.2011.01.053 | en_US |
| dc.identifier.doi | 10.1016/j.jallcom.2011.01.053 | |
| dc.identifier.issn | 0925-8388 | |
| dc.identifier.issn | 1873-4669 | |
| dc.identifier.scopus | 2-s2.0-79951678757 | |
| dc.identifier.uri | https://doi.org/10.1016/j.jallcom.2011.01.053 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12416/11125 | |
| dc.language.iso | en | en_US |
| dc.publisher | Elsevier Science Sa | en_US |
| dc.relation.ispartof | Journal of Alloys and Compounds | |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Aluminum | en_US |
| dc.subject | Boron | en_US |
| dc.subject | Density Functional Theory | en_US |
| dc.subject | Cluster | en_US |
| dc.title | Density Functional Study of Albn Clusters for N=1-14 | en_US |
| dc.title | Density functional study of AlBn clusters for n=1-14 | tr_TR |
| dc.type | Article | en_US |
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| gdc.description.department | Çankaya University | en_US |
| gdc.description.departmenttemp | [Boyukata, Mustafa] Bozok Univ, Dept Phys, TR-66200 Yozgat, Turkey; [Guvenc, Ziya B.] Cankaya Univ, Dept Elect & Commun Engn, TR-06530 Ankara, Turkey | en_US |
| gdc.description.endpage | 4234 | en_US |
| gdc.description.issue | 11 | en_US |
| gdc.description.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
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| gdc.description.startpage | 4214 | en_US |
| gdc.description.volume | 509 | en_US |
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| gdc.virtual.author | Güvenç, Ziya Burhanettin | |
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