Title
A Monte Carlo study of <tex>$C_{70}$</tex> molecular motion in <tex>$C_{70}$</tex>@SWCNT peapodsA Monte Carlo study of <tex>$C_{70}$</tex> molecular motion in <tex>$C_{70}$</tex>@SWCNT peapods
Author
Faculty/Department
Faculty of Sciences. Physics
Research group
Condensed Matter Theory
Publication type
article
Publication
Oxford,
Subject
Physics
Chemistry
Source (journal)
Carbon. - Oxford
Volume/pages
49(2011):6, p. 2007-2021
ISSN
0008-6223
ISI
000288689900025
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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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