Home > Publications database > A Monte Carlo study of C(70) molecular motion in C(70)@SWCNT peapods > print

001     14580
005     20240610120450.0
024 7 _ |2 DOI
|a 10.1016/j.carbon.2011.01.027
024 7 _ |2 WOS
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041 _ _ |a eng
082 _ _ |a 540
084 _ _ |2 WoS
|a Chemistry, Physical
084 _ _ |2 WoS
|a Materials Science, Multidisciplinary
100 1 _ |a Verberck, B.
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|u FZJ
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245 _ _ |a A Monte Carlo study of C(70) molecular motion in C(70)@SWCNT peapods
260 _ _ |a Amsterdam [u.a.]
|b Elsevier Science
|c 2011
300 _ _ |a 2007 - 2021
336 7 _ |a Journal Article
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336 7 _ |a Journal Article
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336 7 _ |a ARTICLE
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336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a article
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440 _ 0 |a Carbon
|x 0008-6223
|0 11741
|y 6
|v 49
500 _ _ |a Helpful discussions with K.H. Michel, P.-A. Albouy and C. Bousige are greatly acknowledged. This work was financially supported by the Research Foundation - Flanders (FWO-Vl). B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI).
520 _ _ |a We present Monte Carlo simulations of chains of C-70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). For various tube radii R (6.5 angstrom <= R <= 7.5 angstrom), we analyze rotational and translational motion of the C-70 molecules, as a function of temperature. Apart from reproducing the experimentally well-established lying and standing molecular orientations for small and large tube radii, respectively, we observe, depending on the tube diameter, a variety of molecular motions, orientational flipping of lying molecules, and the migration of molecules resulting in a continual rearrangement of the C-70 molecules in clusters of varying lengths. With increasing temperature, the evolution of the pair correlation functions reveals a transition from linear harmonic chain behavior to a hard-sphere liquid, making C-70@SWCNT peapods tunable physical realizations of two well-known one-dimensional model systems. (C) 2011 Elsevier Ltd. All rights reserved.
536 _ _ |a BioSoft: Makromolekulare Systeme und biologische Informationsverarbeitung
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700 1 _ |a Cambedouzou, J.
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700 1 _ |a Vliegenthart, G.A.
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700 1 _ |a Gompper, G.
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700 1 _ |a Launois, P.
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773 _ _ |a 10.1016/j.carbon.2011.01.027
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856 7 _ |u http://dx.doi.org/10.1016/j.carbon.2011.01.027
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