This title appears in the Scientific Report :
2012
Please use the identifier:
http://dx.doi.org/10.1080/1536383X.2012.655190 in citations.
Monte Carlo Studies of C60 and C70-Peapods
Monte Carlo Studies of C60 and C70-Peapods
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 p...
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Personal Name(s): | Verberck, B. |
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Cambedouzou, J. / Vliegenthart, G.A. / Gompper, G. / Launois, P. | |
Contributing Institute: |
Theorie der Weichen Materie und Biophysik; ICS-2 Theorie der Weichen Materie und Biophysik; IAS-2 |
Published in: | Fullerenes, nanotubes & carbon nanostructures, 20 (2012) 4-7, S. 371-377 |
Published in: |
. |
Imprint: |
London [u.a.]
Taylor & Francis
2012
|
Physical Description: |
371-377 |
DOI: |
10.1080/1536383X.2012.655190 |
Document Type: |
Journal Article |
Research Program: |
BioSoft: Makromolekulare Systeme und biologische Informationsverarbeitung |
Series Title: |
Fullerenes Nanotubes and Carbon Nanostructures
20 |
Subject (ZB): | |
Publikationsportal JuSER |
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. |