%0 Journal Article
%A Verberck, B.
%A Cambedouzou, J.
%A Vliegenthart, G.A.
%A Gompper, G.
%A Launois, P.
%T A Monte Carlo study of C(70) molecular motion in C(70)@SWCNT peapods
%J Carbon
%V 49
%@ 0008-6223
%C Amsterdam [u.a.]
%I Elsevier Science
%M PreJuSER-14580
%P 2007 - 2021
%D 2011
%Z 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).
%X 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000288689900025
%R 10.1016/j.carbon.2011.01.027
%U https://juser.fz-juelich.de/record/14580