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Title
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A Monte Carlo study of molecular motion in @SWCNT peapods
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Author
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Abstract
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| We present Monte Carlo simulations of chains of C70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). For various tube radii R (6.5 Å less-than-or-equals, slant R less-than-or-equals, slant 7.5 Å), we analyze rotational and translational motion of the C70 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 C70 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 C70@SWCNT peapods tunable physical realizations of two well-known one-dimensional model systems. |
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Language
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English
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Source (journal)
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Carbon. - Oxford
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Publication
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Oxford
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2011
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ISSN
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0008-6223
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DOI
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10.1016/J.CARBON.2011.01.027
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Volume/pages
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49
:6
(2011)
, p. 2007-2021
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ISI
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000288689900025
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Full text (Publisher's DOI)
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