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000014580 0247_ $$2DOI$$a10.1016/j.carbon.2011.01.027
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000014580 084__ $$2WoS$$aChemistry, Physical
000014580 084__ $$2WoS$$aMaterials Science, Multidisciplinary
000014580 1001_ $$0P:(DE-Juel1)VDB72885$$aVerberck, B.$$b0$$uFZJ
000014580 245__ $$aA Monte Carlo study of C(70) molecular motion in C(70)@SWCNT peapods
000014580 260__ $$aAmsterdam [u.a.]$$bElsevier Science$$c2011
000014580 300__ $$a2007 - 2021
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000014580 440_0 $$011741$$aCarbon$$v49$$x0008-6223$$y6
000014580 500__ $$aHelpful discussions with K.H. Michel, P.-A. Albouy and C. Bousige are greatly acknowledged. This work was financially supported by the Research Foundation - Flanders (FWO-Vl). B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI).
000014580 520__ $$aWe 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.
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000014580 7001_ $$0P:(DE-Juel1)VDB72888$$aCambedouzou, J.$$b1$$uFZJ
000014580 7001_ $$0P:(DE-Juel1)VDB61359$$aVliegenthart, G.A.$$b2$$uFZJ
000014580 7001_ $$0P:(DE-Juel1)130665$$aGompper, G.$$b3$$uFZJ
000014580 7001_ $$0P:(DE-Juel1)VDB72889$$aLaunois, P.$$b4$$uFZJ
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