A First-principles Study of the Structure and Dynamics of C8H8, Si8H8, and Ge8H8 Molecules

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buir.contributor.authorÇıracı, Salim
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage2728en_US
dc.citation.issueNumber12en_US
dc.citation.spage2724en_US
dc.citation.volumeNumber104en_US
dc.contributor.authorKiliç, Ç.en_US
dc.contributor.authorYildirim, T.en_US
dc.contributor.authorMehrez, H.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T10:36:48Z
dc.date.available2016-02-08T10:36:48Z
dc.date.issued2000en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractWe present a first-principles study to elucidate the nature of the bonding, stability, energetics, and dynamics of individual X8H8 molecules (X = C, Si, Ge). The results obtained from both "local basis" and "pseudopotential" ab initio methods are in good agreement with the experimental data that exists for cubane (C8H8). The trends among these molecules are reminiscent of those prevailing in the bulk solids of C, Si, and Ge. High-temperature dynamics and fragmentation of X8H8 were studied by the quantum molecular dynamics method which shows that at high temperatures cubane is transformed to the 8-fold ring structure of cyclooctotetraene.en_US
dc.description.provenanceMade available in DSpace on 2016-02-08T10:36:48Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2000en
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/11693/24959
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.source.titleJournal of Physical Chemistry Aen_US
dc.titleA First-principles Study of the Structure and Dynamics of C8H8, Si8H8, and Ge8H8 Moleculesen_US
dc.typeArticleen_US

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