Vis enkel innførsel

dc.contributor.authorSestak, Petr
dc.contributor.authorWu, Jianyang
dc.contributor.authorHe, Jianying
dc.contributor.authorPokluda, Jaroslav
dc.contributor.authorZhang, Zhiliang
dc.date.accessioned2019-05-06T13:19:24Z
dc.date.available2019-05-06T13:19:24Z
dc.date.created2015-06-26T21:48:03Z
dc.date.issued2015
dc.identifier.citationPhysical Chemistry, Chemical Physics - PCCP. 2015, 17 (28), 18684-18690.nb_NO
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/11250/2596644
dc.description.abstractThe extraordinary deformation and loading capacity of nine different [∞]carbohelicene springs under uniaxial tension up to their fracture were computed using the density functional theory. The simulations comprised either the experimentally synthetized springs of hexagonal rings or the hypothetical ones that contained irregularities (defects) as, for example, pentagons replacing the hexagons. The results revealed that the presence of such defects can significantly improve mechanical properties. The maximum reversible strain varied from 78% to 222%, the maximum tensile force varied in the range of 5 nN to 7 nN and, moreover, the replacement of hexagonal rings by pentagons or heptagons significantly changed the location of double bonds in the helicenes. The fracture analysis revealed two different fracture mechanisms that could be related to the configurations of double and single bonds located at the internal atomic chain. Simulations performed with and without van der Waals interactions between intramolecular atoms showed that these interactions played an important role only in the first deformation stage.nb_NO
dc.language.isoengnb_NO
dc.publisherRoyal Society of Chemistrynb_NO
dc.relation.urihttp://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP02043C
dc.titleExtraordinary Deformation Capacity of Smallest Carbohelicene Springsnb_NO
dc.title.alternativeExtraordinary Deformation Capacity of Smallest Carbohelicene Springsnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionpublishedVersionnb_NO
dc.source.pagenumber18684-18690nb_NO
dc.source.volume17nb_NO
dc.source.journalPhysical Chemistry, Chemical Physics - PCCPnb_NO
dc.source.issue28nb_NO
dc.identifier.doi10.1039/c5cp02043c
dc.identifier.cristin1251124
dc.relation.projectNotur/NorStore: NN9110Knb_NO
dc.description.localcodeThis article will not be available due to copyright restrictions (c) 2015 by Royal Society of Chemistrynb_NO
cristin.unitcode194,64,45,0
cristin.unitnameInstitutt for konstruksjonsteknikk
cristin.ispublishedtrue
cristin.fulltextoriginal
cristin.qualitycode2


Tilhørende fil(er)

Thumbnail

Denne innførselen finnes i følgende samling(er)

Vis enkel innførsel