Title Orientational properties of $C_{70}$ and $C_{80}$ fullerenes in carbon nanotubesOrientational properties of $C_{70}$ and $C_{80}$ fullerenes in carbon nanotubes Author Verberck, B. Faculty/Department Faculty of Sciences. Physics Research group Condensed Matter Theory Publication type article Publication 2011Lancaster, Pa, 2011 Subject Physics Source (journal) Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015 Volume/pages 83(2011):4, p. 045405,1-045405,8 ISSN 1098-0121 ISI 000286770600010 Article Reference 045405 Carrier E-only publicatie Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract We present energy calculations of a C80 molecule with D5d symmetry encapsulated in a carbon nanotube. The approximation of a continuous tube rather than a rolled-up graphene sheet, justified by comparison with atomistic calculations, allows an expansion of the energy field into symmetry-adapted rotator functions. For a given tube radius R, we observe a strong dependence of the interaction energy on the molecular tilt angle and on the molecules lateral position in the tube. We observe a transition from on-axis lying orientations to tilted orientations at R1≈6.95 Å and a subsequent transition to standing orientations at R2≈7.6 Å. For tube radii larger than R3≈8.0 Å, the molecule starts to occupy off-axis positions and assumes a lying orientation. Results are compared to the case of C70 molecules, with D5h symmetry. Our findings are consistent with recent high-resolution transmission electron microscopy measurements and are relevant for the design of new materials with tunable electronic properties. Full text (open access) https://repository.uantwerpen.be/docman/irua/c09360/e7134564.pdf E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000286770600010&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000286770600010&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000286770600010&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle