Journal Article

PreJuSER-14580

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png A Monte Carlo study of C(70) molecular motion in C(70)@SWCNT peapods

Verberck, B.FZJ* ; Cambedouzou, J.FZJ* ; Vliegenthart, G. A.FZJ* ; Gompper, G.FZJ* ; Launois, P.FZJ*

2011
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.carbon.2011.01.027

Abstract: 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.

Keyword(s): J

Note: 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).

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Contributing Institute(s):

1. Theorie der weichen Materie und Biophysik (ICS-2)
2. Theorie der Weichen Materie und Biophysik (IAS-2)

Research Program(s):

1. BioSoft: Makromolekulare Systeme und biologische Informationsverarbeitung (P45)

Appears in the scientific report 2011

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