Endohedral metal-nitride cluster ordering in metallofullerene-NiII(OEP) complexes and crystals : A theoretical study

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dc.bibliographicCitation.firstPage8197eng
dc.bibliographicCitation.issue16eng
dc.bibliographicCitation.journalTitlePhysical chemistry, chemical physics : PCCPeng
dc.bibliographicCitation.lastPage8200eng
dc.bibliographicCitation.volume21eng
dc.contributor.authorDubrovin, Vasilii
dc.contributor.authorGan, Li-Hua
dc.contributor.authorBüchner, Bernd
dc.contributor.authorPopov, Alexey A.
dc.contributor.authorAvdoshenko, Stanislav M.
dc.date.accessioned2021-08-26T09:31:26Z
dc.date.available2021-08-26T09:31:26Z
dc.date.issued2019
dc.description.abstractThe ordering of endohedral clusterfullerenes Sc3N@C80 and YSc2N@C80 co-crystallized with Ni(OEP) and isolated complexes with Ni(OEP) have been investigated theoretically. Having used multiple orientations of M3N clusters inside the cages with Fibonacci sampling, we describe the effect of intermolecular interactions on the orientation of the endohedral cluster. © the Owner Societies.eng
dc.description.versionpublishedVersioneng
dc.identifier.urihttps://oa.tib.eu/renate/handle/123456789/6603
dc.identifier.urihttps://doi.org/10.34657/5650
dc.language.isoengeng
dc.publisherCambridge : RSC Publ.eng
dc.relation.doihttps://doi.org/10.1039/c9cp00634f
dc.relation.essn1463-9084
dc.relation.issn1463-9076
dc.rights.licenseCC BY 3.0 Unportedeng
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/eng
dc.subject.ddc540eng
dc.subject.otherRefractory metal compoundseng
dc.subject.otherCluster ordereng
dc.subject.otherClusterfullereneseng
dc.subject.otherEndohedral clusterseng
dc.subject.otherIntermolecular interactionseng
dc.subject.otherMetal nitrideseng
dc.subject.otherMetallofullereneseng
dc.subject.otherMultiple orientationseng
dc.subject.otherTheoretical studyeng
dc.subject.otherCrystalseng
dc.titleEndohedral metal-nitride cluster ordering in metallofullerene-NiII(OEP) complexes and crystals : A theoretical studyeng
dc.typeArticleeng
dc.typeTexteng
tib.accessRightsopenAccesseng
wgl.contributorIFWDeng
wgl.subjectPhysikeng
wgl.typeZeitschriftenartikeleng
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