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A Molecular Dynamics Study of the Rotational Dynamics and Polymerization of C60 in C60-Cubane Crystals

Published online by Cambridge University Press:  01 February 2011

Vitor Coluci ,
Fernando Sato ,
Scheila F. Braga ,
Munir S. Skaf  and
Douglas S Galvao
Vitor Coluci
Affiliation:
vitor@ceset.unicamp.br, State University of Campinas, Limeira, Brazil
Fernando Sato
Affiliation:
sjfsato@ifi.unicamp.br, State University of Campinas, Campinas, Brazil
Scheila F. Braga
Affiliation:
scheila@ifi.unicamp.br, State University of Campinas, Campinas, Brazil
Munir S. Skaf
Affiliation:
skaf@iqm.unicamp.br, State University of Campinas, Campinas, Brazil
Douglas S Galvao
Affiliation:
galvao@ifi.unicamp.br, State University of Campinas, Campinas, Brazil
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Abstract

Recently, heteromolecular crystals of fullerene C60 and cubane (C8H8) have been synthesized. For some temperatures the C60 molecules are free to rotate whereas cubanes behave like a static bearing in a so-called rotor-stator phases. In this work we report classical and tight-binding molecular dynamics simulations in order to investigate the rotor-stator dynamics and polymerization processes. Our results show that, for 200 K and 400 K, cubane molecules remain basically fixed, presenting only thermal vibrations within the timescale of our simulations, while C60 fullerenes show rotational motions. Fullerenes perform “free” rotational motions at short times (< 1 ps), small amplitude hindered rotational motions (librations) at intermediate times, and rotational diffusive dynamics at long times (> 10 ps). Random copolymerization among cubanes and fullerenes were observed when temperature is increased, leading to the formation of a disordered structure.

Keywords

simulationpolymerizationnanostructure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1130: Symposium W – Computational Materials Design via Multiscale Modeling , 2008 , 1130-W06-31
Copyright
Copyright © Materials Research Society 2009

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