dc.contributor.author | Muz, Iskender | |
dc.contributor.author | Canko, Osman | |
dc.contributor.author | Atis, Murat | |
dc.contributor.author | Yildirim, Erdem Kamil | |
dc.date.accessioned | 2020-06-25T18:13:28Z | |
dc.date.available | 2020-06-25T18:13:28Z | |
dc.date.issued | 2015 | |
dc.identifier.citation | closedAccess | en_US |
dc.identifier.issn | 0192-8651 | |
dc.identifier.issn | 1096-987X | |
dc.identifier.uri | https://doi.org/10.1002/jcc.23812 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12587/6202 | |
dc.description | Muz, Iskender/0000-0002-6882-5119; ATIS, Murat/0000-0003-4429-6897 | en_US |
dc.description | WOS: 000349613300004 | en_US |
dc.description | PubMed: 25514852 | en_US |
dc.description.abstract | The global minimum structures of AlB3H2n (n=0-6) clusters are determined using the stochastic search method at the B3LYP/6-31G level of theory. These initially specified geometries are recalculated using B3LYP and CCSD(T) methods using the 6-311++G(**) basis set. The structural and electronic properties of the two lowest-lying isomers are presented. The structural parameters obtained for aluminum borohydride are compared with the experimental and theoretical results. The H-2 fragmentation energies of the most stable isomers are investigated. Chemical bonding analyses for the global minimum of AlB3H2n (n=0-6) clusters are performed using the adaptive natural density partitioning method. (c) 2014 Wiley Periodicals, Inc. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Wiley-Blackwell | en_US |
dc.relation.isversionof | 10.1002/jcc.23812 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | stochastic search | en_US |
dc.subject | Al doped B-3 clusters | en_US |
dc.subject | H-2 fragmentation | en_US |
dc.subject | AdNDP | en_US |
dc.title | Search for the Global Minimum Structures of AlB3H2n (n=0-6) Clusters | en_US |
dc.type | article | en_US |
dc.contributor.department | Kırıkkale Üniversitesi | en_US |
dc.identifier.volume | 36 | en_US |
dc.identifier.issue | 6 | en_US |
dc.identifier.startpage | 385 | en_US |
dc.identifier.endpage | 391 | en_US |
dc.relation.journal | Journal Of Computational Chemistry | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |