Publication
Title
A Monte Carlo study of $C_{70}$ molecular motion in $C_{70}$@SWCNT peapods
Author
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.
Language
English
Source (journal)
Carbon. - Oxford
Publication
Oxford : 2011
ISSN
0008-6223
Volume/pages
49:6(2011), p. 2007-2021
ISI
000288689900025
Full text (Publisher's DOI)
UAntwerpen
 Faculty/Department Research group Publication type Subject Affiliation Publications with a UAntwerp address