Effects of Hydrogen Hosting on Cage Structures of Boron Clusters: Density Functional Study of Bmhn (m=5-10 and N ≤ M) Complexes
| dc.contributor.author | Ozdogan, C. | |
| dc.contributor.author | Guvenc, Z. B. | |
| dc.contributor.author | Boyukata, M. | |
| dc.date.accessioned | 2016-04-27T10:34:16Z | |
| dc.date.accessioned | 2025-09-18T12:10:18Z | |
| dc.date.available | 2016-04-27T10:34:16Z | |
| dc.date.available | 2025-09-18T12:10:18Z | |
| dc.date.issued | 2008 | |
| dc.description | Ozdogan, Cem/0000-0002-9644-0013 | en_US |
| dc.description.abstract | The structural stability of hydrogen bonded boron microclusters has been studied by using the density functional theory. Effects of the increasing number of hydrogen atoms on the cage geometries of B-5-B-10 clusters, and the distortion of the cage configurations of the boranes are assessed. The possible stable structures of BmHn(m = 5-10 and n <= m) boron hydrides, their binding energies, HOMO-LUMO energy gaps and the total atomic charges of the B-m in the complexes are determined. For the series of B5Hn, B7Hn, and B9Hn major structural changes are observed. | en_US |
| dc.identifier.citation | Böüyükata, M., Özdoğn, C., Güvenç, Z.B. (2008). Effects of hydrogen hosting on cage structures of boron clusters: density functional study of B(m)H(n) (m=5-10 and n <= m) complexes. Physica Scripta, 77(2). http://dx.doi.org/10.1088/0031-8949/77/02/025602 | en_US |
| dc.identifier.doi | 10.1088/0031-8949/77/02/025602 | |
| dc.identifier.issn | 0031-8949 | |
| dc.identifier.issn | 1402-4896 | |
| dc.identifier.scopus | 2-s2.0-38949120473 | |
| dc.identifier.uri | https://doi.org/10.1088/0031-8949/77/02/025602 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12416/11657 | |
| dc.language.iso | en | en_US |
| dc.publisher | Iop Publishing Ltd | en_US |
| dc.relation.ispartof | Physica Scripta | |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.title | Effects of Hydrogen Hosting on Cage Structures of Boron Clusters: Density Functional Study of Bmhn (m=5-10 and N ≤ M) Complexes | en_US |
| dc.title | Effects of hydrogen hosting on cage structures of boron clusters: density functional study of B(m)H(n) (m=5-10 and n <= m) complexes | tr_TR |
| dc.type | Article | en_US |
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| gdc.author.id | Ozdogan, Cem/0000-0002-9644-0013 | |
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| gdc.author.wosid | Böyükata, Mustafa/W-3195-2017 | |
| gdc.author.wosid | Ozdogan, Cem/L-2685-2013 | |
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| gdc.description.department | Çankaya University | en_US |
| gdc.description.departmenttemp | [Boyukata, M.] Bozok Univ, Dept Phys, TR-66200 Yozgat, Turkey; [Ozdogan, C.] Cankaya Univ, Dept Comp Engn, TR-06530 Ankara, Turkey; [Guvenc, Z. B.] Cankaya Univ, Dept Elect & Commun Engn, TR-06530 Ankara, Turkey | en_US |
| gdc.description.issue | 2 | en_US |
| gdc.description.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
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| gdc.description.startpage | 025602 | |
| gdc.description.volume | 77 | en_US |
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| gdc.virtual.author | Özdoğan, Cem | |
| gdc.virtual.author | Güvenç, Ziya Burhanettin | |
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