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Title
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Monte Carlo studies of - and -peapods
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Author
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Abstract
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| 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. |
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Language
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English
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Source (journal)
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Fullerenes, nanotubes, and carbon nanostructures. - Place of publication unknown
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Publication
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Place of publication unknown
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2012
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ISSN
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1536-383X
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DOI
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10.1080/1536383X.2012.655190
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Volume/pages
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20
:4/7
(2012)
, p. 371-377
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ISI
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000304297500015
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Full text (Publisher's DOI)
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