Molecular-dynamics study of the Girifalco-model C60 at two high-temperature isotherms
Abstract
A molecular-dynamics technique is used to study two high-temperature isotherms of a system of fullerene C60 molecules modeled as rigid spheres interacting via the Girifalco potential [J. Phys. Chem. 96, 858 (1992)]. We calculate the radial distribution functions and the mean-square displacements of the Girifalco-model C60 in a temperature-density range corresponding to the liquid region of the phase diagram as obtained via previous molecular-dynamics simulations and integral equation theories. The simulated trajectories of the fullerene molecules are also reported. The nonmonotonic behavior of the structural and dynamical properties of the simulated system, observed in a narrow density range, may confirm the liquid phase of this model C60.
- Publication:
-
Physical Review B
- Pub Date:
- August 1998
- DOI:
- 10.1103/PhysRevB.58.2372
- Bibcode:
- 1998PhRvB..58.2372A
- Keywords:
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- 61.20.Ja;
- Computer simulation of liquid structure