Title
Orientational properties of <tex>$C_{70}$</tex> and <tex>$C_{80}$</tex> fullerenes in carbon nanotubesOrientational properties of <tex>$C_{70}$</tex> and <tex>$C_{80}$</tex> fullerenes in carbon nanotubes
Author
Faculty/Department
Faculty of Sciences. Physics
Research group
Condensed Matter Theory
Publication type
article
Publication
Lancaster, Pa,
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
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