Title Nanotube field and orientational properties of $C_{70}$ molecules in carbon nanotubes Author Verberck, B. Michel, K.H. Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2007 Lancaster, Pa , 2007 Subject Physics Source (journal) Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015 Volume/pages 75(2007) :4 , 14 p. ISSN 1098-0121 1550-235X 1098-0121 ISI 000243895600128 Carrier E-only publicatie Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract The orientation of a C(70) fullerene molecule encapsulated in a single-walled carbon nanotube (SWCNT) depends on the tube radius. First we confirm that chirality effects do not affect the orientation as well by comparing discrete atomistic calculations with the results of a continuous tube approximation for a variety of SWCNTs. The molecular and the tube symmetry are exploited by using symmetry-adapted rotator functions. We accurately determine the optimal molecular orientation as a function of the tube radius; for low (less than or similar to 7 A) and high (greater than or similar to 7.2 A) tube radii, lying and standing molecular orientations are recovered, respectively. In between, we observe a transition regime. In addition, we consider off-axis positions. We perform a one-dimensional liquid description of a chain of on-axis C(70) molecules inside a SWCNT. All results agree well with recent x-ray diffraction experiments. Full text (open access) https://repository.uantwerpen.be/docman/irua/08bd92/7817.pdf E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000243895600128&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000243895600128&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000243895600128&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle