Dft Study of Al Doped Cage B12hn Clusters
| dc.contributor.author | Boyukata, Mustafa | |
| dc.contributor.author | Guvenc, Ziya B. | |
| dc.date.accessioned | 2020-04-15T13:05:11Z | |
| dc.date.accessioned | 2025-09-18T12:05:08Z | |
| dc.date.available | 2020-04-15T13:05:11Z | |
| dc.date.available | 2025-09-18T12:05:08Z | |
| dc.date.issued | 2011 | |
| dc.description.abstract | Density Functional Theory (DFT) with B3LYP/6-311++g** level has been performed to investigate the electronic structures of cage B12Hn for up to n <= 12 and AlB12Hn for up to n <= 13. Moreover, the computations has been extended to the charged clusters of [B12H12](q), [AlB12H12](q) and [AlB12H13](q) where (q = +/- 1 and +/- 2). Their energetics are calculated and structural analysis have been carried out. Cage form of the B-12 remains stable against to hydrogen adsorptions. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. | en_US |
| dc.description.sponsorship | TUBITAK [108T466] | en_US |
| dc.description.sponsorship | This work is supported by TUBITAK (Grand No. 108T466). | en_US |
| dc.identifier.citation | Boyukata, Mustafa; Guvenc, Ziya B. "DFT study of Al doped cage B12Hn clusters", International Journal of Hydrogen Energyi, Vol. 36, No. 14, pp. 8392-8402, (2011) | en_US |
| dc.identifier.doi | 10.1016/j.ijhydene.2011.04.078 | |
| dc.identifier.issn | 0360-3199 | |
| dc.identifier.issn | 1879-3487 | |
| dc.identifier.uri | https://doi.org/10.1016/j.ijhydene.2011.04.078 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12416/10534 | |
| dc.language.iso | en | en_US |
| dc.publisher | Pergamon-elsevier Science Ltd | en_US |
| dc.relation.ispartof | International Journal of Hydrogen Energy | |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Density Functional Theory | en_US |
| dc.subject | Boron | en_US |
| dc.subject | Hydrogen | en_US |
| dc.subject | Aluminum | en_US |
| dc.subject | Nano Size Clusters | en_US |
| dc.title | Dft Study of Al Doped Cage B12hn Clusters | en_US |
| dc.title | Dft Study of Al Doped Cage B12hn Clusters | 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 | 8402 | en_US |
| gdc.description.issue | 14 | en_US |
| gdc.description.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
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| gdc.description.startpage | 8392 | en_US |
| gdc.description.volume | 36 | en_US |
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| gdc.virtual.author | Güvenç, Ziya Burhanettin | |
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