Publication
Title
Monte Carlo studies of - and -peapods
Author
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.
Language
English
Source (journal)
Fullerenes, nanotubes, and carbon nanostructures. - Place of publication unknown
Publication
Place of publication unknown : 2012
ISSN
1536-383X
Volume/pages
20:4/7(2012), p. 371-377
ISI
000304297500015
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 03.07.2012
Last edited 16.06.2017
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