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Author | Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P. | ||||
Title | A Monte Carlo study of C70 molecular motion in C70@SWCNT peapods | Type | A1 Journal article | ||
Year | 2011 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 49 | Issue | 6 | Pages | 2007-2021 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Oxford | Editor | ||
Language | Wos | 000288689900025 | Publication Date | 2011-01-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0008-6223; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.337 | Times cited | 10 | Open Access | |
Notes | ; 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). ; | Approved | Most recent IF: 6.337; 2011 IF: 5.378 | ||
Call Number | UA @ lucian @ c:irua:89660 | Serial | 2201 | ||
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