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Orientational ordering in solid C60 fullerene-cubane
Bart Verberck1, Gerard A Vliegenthart, Gerhard Gompper
1Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium. bart.verberck@ua.ac.be
The Journal of Chemical Physics
|April 25, 2009
Summary
Monte Carlo simulations reveal fullerene-cubane (C(60) x C(8)H(8)) crystal structure changes. The study identifies orientational ordering in C(60) molecules, similar to solid C(60), supporting doubled periodicity.
Area of Science:
- Materials Science
- Computational Chemistry
- Solid-State Physics
Background:
- Fullerene-cubane (C(60) x C(8)H(8)) is a complex material with unique structural properties.
- Understanding its phase behavior and molecular arrangement is crucial for potential applications.
Purpose of the Study:
- To investigate the structure and phase transitions of fullerene-cubane using computational methods.
- To elucidate the orientational ordering of C(60) molecules within the crystal lattice.
Main Methods:
- Monte Carlo simulations were employed to model the system.
- A simplified potential model incorporating icosahedral and cubic symmetries was utilized.
Main Results:
- The simulation successfully reproduced the experimentally observed cubic to orthorhombic phase transition.
- Rotational freezing of C(60) molecules and a specific orientational ordering pattern were identified.
- The observed ordering supports a doubled periodicity along a crystal axis.
Conclusions:
- The study provides insights into the low-temperature structural and orientational properties of fullerene-cubane.
- The findings contribute to the understanding of molecular ordering in fullerene-based materials.
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