C60

C₆₀, also known as Buckminsterfullerene is composed of carbon atoms.

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C60

Girifalco potential

The Girifalco potential is given by (Ref. 1 Eq. 4):

$\Phi (r)=-\alpha \left[{\frac {1}{s(s-1)^{3}}}+{\frac {1}{s(s+1)^{3}}}-{\frac {2}{s^{4}}}\right]+\beta \left[{\frac {1}{s(s-1)^{9}}}+{\frac {1}{s(s+1)^{9}}}-{\frac {2}{s^{10}}}\right]$

where

$s={\frac {r}{2a}}$

$\alpha ={\frac {N^{2}A}{12(2a)^{6}}}$

$\beta ={\frac {N^{2}B}{90(2a)^{12}}}$

where $N$ is the number of atoms on each sphere, i.e. N=60.

References

1. L. A. Girifalco "Molecular properties of fullerene in the gas and solid phases", Journal of Physical Chemistry 96 pp. 858-861 (1992)
2. M. H. J. Hagen, E. J. Meijer, G. C. A. M. Mooij, D. Frenkel and H. N. W. Lekkerkerker "Does C60 have a liquid phase?", Nature 365 pp. 425-426 (1993)
3. Ailan Cheng, Michael L. Klein and Carlo Caccamo "Prediction of the phase diagram of rigid C60 molecules", Physical Review Letters 71 pp. 1200-1203 (1993)
4. L. Mederos and G. Navascués "High-temperature phase diagram of the fullerene C60" Physical Review B 50 pp. 1301-1304 (1994)
5. C. Caccamo "Modified-hypernetted-chain determination of the phase diagram of rigid C60 molecules", Physical Review B 51 pp. 3387-3390 (1995)
6. M. Hasegawa and K. Ohno "Density functional theory for the phase diagram of rigid C60 molecules", Physical Review E 54 pp. 3928-3932 (1996)
7. C. Caccamo, D. Costa, and A. Fucile "A Gibbs ensemble Monte Carlo study of phase coexistence in model C60", Journal of Chemical Physics 106 pp. 255- (1997)
8. M. Hasegawa and K. Ohno "Monte Carlo simulation study of the high-temperature phase diagram of model C60 molecules", Journal of Chemical Physics 111 pp. 5955- (1999)