Rotational dynamics and polymerization of C$_{60}$ in C$_{60}$-cubane crystals: A molecular dynamics study

Details Rotational dynamics and polymerization of C$_{60}$ in C$_{60}$-cubane crystals: A molecular dynamics study Rotational dynamics and polymerization of C$_{60}$ in C$_{60}$-cubane crystals: A molecular dynamics study

2009-03-18

arxiv.org/abs/0903.3102v1

J. Chem. Phys. 129, 064506 (2008)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1063/1.2965885

We report classical and tight-binding molecular dynamics simulations of the C$_{60}$ fullerene and cubane molecular crystal in order to investigate intermolecular dynamics and polymerization processes. Our results show that, for 200 K 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 ($\lesssim$ 1 ps), small amplitude hindered rotational motions (librations) at intermediate times, and rotational diffusive dynamics at long times ($\gtrsim$ 10 ps). The mechanisms underlying these dynamics are presented. Random copolymerization 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.

Affiliated with

Also associated with

No associations

Rating

Rotational dynamics and polymerization of C$_{60}$ in C$_{60}$-cubane crystals: A molecular dynamics study does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Rotational dynamics and polymerization of C$_{60}$ in C$_{60}$-cubane crystals: A molecular dynamics study, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Rotational dynamics and polymerization of C$_{60}$ in C$_{60}$-cubane crystals: A molecular dynamics study will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-401288