Search for the Global Minimum Structures of AlB3H2n (n=0-6) Clusters

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dc.contributor.authorMuz, Iskender
dc.contributor.authorCanko, Osman
dc.contributor.authorAtis, Murat
dc.contributor.authorYildirim, Erdem Kamil
dc.date.accessioned2020-06-25T18:13:28Z
dc.date.available2020-06-25T18:13:28Z
dc.date.issued2015
dc.departmentKırıkkale Üniversitesi
dc.descriptionMuz, Iskender/0000-0002-6882-5119; ATIS, Murat/0000-0003-4429-6897
dc.description.abstractThe 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.identifier.citationclosedAccessen_US
dc.identifier.doi10.1002/jcc.23812
dc.identifier.endpage391en_US
dc.identifier.issn0192-8651
dc.identifier.issn1096-987X
dc.identifier.issue6en_US
dc.identifier.pmid25514852
dc.identifier.scopus2-s2.0-84922765668
dc.identifier.scopusqualityQ1
dc.identifier.startpage385en_US
dc.identifier.urihttps://doi.org/10.1002/jcc.23812
dc.identifier.urihttps://hdl.handle.net/20.500.12587/6202
dc.identifier.volume36en_US
dc.identifier.wosWOS:000349613300004
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherWiley-Blackwellen_US
dc.relation.ispartofJournal Of Computational Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectstochastic searchen_US
dc.subjectAl doped B-3 clustersen_US
dc.subjectH-2 fragmentationen_US
dc.subjectAdNDPen_US
dc.titleSearch for the Global Minimum Structures of AlB3H2n (n=0-6) Clustersen_US
dc.typeArticle

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