Journal Article

PreJuSER-21148

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Monte Carlo Studies of C60 and C70-Peapods

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

2012
Taylor & Francis London [u.a.]

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Please use a persistent id in citations: doi:10.1080/1536383X.2012.655190

Abstract: We present results of Monte Carlo simulations of chains of C-60 and chains of C-70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). We observe the changes in the configuration of the fullerene molecules when varying tube radius and temperature. In particular, the evolution of the pair correlation functions reveal a transition from linear harmonic chain behavior to a hard-sphere liquid upon heating, demonstrating the possibility of tuning properties of C-60- and C-70@SWCNT peapods with radius and temperature.

Keyword(s): J ; Fullerenes (auto) ; peapods (auto) ; one-dimensional systems (auto) ; Monte Carlo simulations (auto) ; dynamical properties (auto)

Note: Helpful discussions with K. H. Michel, P.-A. Albouy and C. Bousige are gratefully acknowledged. This work was financially supported by the Research Foundation-Flanders (FWO-Vl).

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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 2012

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Database coverage:
Current Contents - Social and Behavioral Sciences ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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