Properties of small carbon clusters inside the C60 fullerene

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Astala, R.
dc.contributor.author Kaukonen, M.
dc.contributor.author Nieminen, Risto M.
dc.contributor.author Jungnickel, G.
dc.contributor.author Frauenheim, T.
dc.date.accessioned 2015-08-11T09:01:51Z
dc.date.available 2015-08-11T09:01:51Z
dc.date.issued 2002
dc.identifier.citation Astala, R. & Kaukonen, M. & Nieminen, Risto M. & Jungnickel, G. & Frauenheim, T. 2002. Properties of small carbon clusters inside the C60 fullerene. Physical Review B. Volume 65, Issue 24. 245423/1-9. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.65.245423. en
dc.identifier.issn 1550-235X (electronic)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17358
dc.description.abstract We present the results of an atomic-scale simulation of the confinement of small carbon clusters inside icosahedral C60 fullerene. We carefully investigate the incorporation of various clusters into C60 including chains, rings, and double ring configurations, and have analyzed both the energetics and the resulting geometries. The calculations have been performed employing the density-functional-based tight-binding methodology within the self-consistent charge representation. We find that certain carbon cluster configurations that are unstable as free molecules become stabilized inside C60. By adding single atoms into random positions inside the fullerene shell we establish an upper limit for the filling of C60 with carbon. When the number of atoms inside the fullerene exceeds ten we observe bonding to the surrounding shell and, hence, a gradual transition of the fullerene towards an sp3 rich but locally disordered carbon system. en
dc.format.extent 245423/1-9
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 65, Issue 24
dc.rights © 2002 American Physical Society (APS). This is the accepted version of the following article: Astala, R. & Kaukonen, M. & Nieminen, Risto M. & Jungnickel, G. & Frauenheim, T. 2002. Properties of small carbon clusters inside the C60 fullerene. Physical Review B. Volume 65, Issue 24. 245423/1-9. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.65.245423, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.65.245423. en
dc.subject.other Physics en
dc.title Properties of small carbon clusters inside the C60 fullerene en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword fullerenes en
dc.subject.keyword carbon clusters en
dc.identifier.urn URN:NBN:fi:aalto-201508113978
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.65.245423
dc.type.version Final published version en


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