Rotational dynamics and polymerization of C60 in C60-cubane crystals: a molecular dynamics study

The Journal of Chemical Physics
Vitor R ColuciDouglas S Galvão

Abstract

We report classical and tight-binding molecular dynamics simulations of the C(60) fullerene and cubane molecular crystal in order to investigate the intermolecular dynamics and polymerization processes. Our results show that, for 200 and 400 K, cubane molecules remain basically fixed, presenting only thermal vibrations, while C(60) fullerenes show rotational motions. Fullerenes perform "free" rotational motions at short times (approximately < 1 ps), small amplitude hindered rotational motions (librations) at intermediate times, and rotational diffusive dynamics at long times (approximately > 10 ps). The mechanisms underlying these dynamics are presented. Random copolymerizations among cubanes and fullerenes were observed when temperature is increased, leading to the formation of a disordered structure. Changes in the radial distribution function and electronic density of states indicate the coexistence of amorphous and crystalline phases. The different conformational phases that cubanes and fullerenes undergo during the copolymerization process are discussed.

References

Aug 1, 1996·Physical Review. B, Condensed Matter·C GozeM Mehring
Jan 15, 1991·Physical Review. B, Condensed Matter·N Troullier, J L Martins
May 20, 1991·Physical Review Letters·S Saito, A Oshiyama
Jun 3, 1991·Physical Review Letters·P A HeineyD E Cox
Sep 30, 1991·Physical Review Letters·R TyckoS M Zahurak
Jan 9, 1995·Physical Review Letters·M Núñez-RegueiroM Perroux
Oct 4, 2000·Physical Review Letters·H TerronesP M Ajayan
Sep 6, 2005·Nature Materials·Sándor PekkerGyula Faigel
Sep 17, 2005·The Journal of Chemical Physics·Manfred WinterlichHerbert Zimmermann
Oct 14, 2005·Journal of Computational Chemistry·James C PhillipsKlaus Schulten
Jun 10, 1994·Science·Y IwasaT Yagi
Apr 30, 1998·The Journal of Physical Chemistry. B·A D MacKerellM Karplus

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Citations

Jan 10, 2012·The Journal of Chemical Physics·Tatiana M C FaroVitor R Coluci
Apr 25, 2009·The Journal of Chemical Physics·Bart VerberckGerhard Gompper
May 24, 2014·Physical Chemistry Chemical Physics : PCCP·Andreas LorbachGuillermo C Bazan
Mar 22, 2018·The Journal of Physical Chemistry Letters·Haw-Tyng HuangTimothy A Strobel
Apr 7, 2020·Journal of the American Chemical Society·Ying ZhangBingbing Liu

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Methods Mentioned

BETA
light-scattering
nuclear magnetic resonance
NMR
neutron-diffraction

Software Mentioned

TBMD
CHARMM

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