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Title
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Orientational properties of and fullerenes in carbon nanotubes
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Author
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Abstract
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| 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. |
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Language
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English
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Source (journal)
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Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
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Publication
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Lancaster, Pa
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2011
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ISSN
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1098-0121
[print]
1550-235X
[online]
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DOI
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10.1103/PHYSREVB.83.045405
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Volume/pages
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83
:4
(2011)
, p. 045405,1-045405,8
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Article Reference
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045405
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ISI
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000286770600010
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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