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| Author | Verberck, B. | ||||
| Title | Orientational properties of C70 and C80 fullerenes in carbon nanotubes | Type | A1 Journal article | ||
Year  |
2011 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 83 | Issue | 4 | Pages | 045405-045405,8 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| 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. | ||||
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| Language | Wos | 000286770600010 | Publication Date | 2011-01-20 | |
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| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 6 | Open Access | |
| Notes | ; The author gratefully acknowledges discussions with A. V. Nikolaev and K. H. Michel. This work was financially supported by the Research Foundation-Flanders (FWO-Vl). ; | Approved | Most recent IF: 3.836; 2011 IF: 3.691 | ||
| Call Number | UA @ lucian @ c:irua:88911 | Serial | 2520 | ||
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