C60

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

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C60

Girifalco potential

The Girifalco intermolecular pair potential is given by (Eq. 4):

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

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

Related reading

• 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)
• 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)
• L. Mederos and G. Navascués "High-temperature phase diagram of the fullerene C60" Physical Review B 50 pp. 1301-1304 (1994)
• C. Caccamo "Modified-hypernetted-chain determination of the phase diagram of rigid C60 molecules", Physical Review B 51 pp. 3387-3390 (1995)
• M. Hasegawa and K. Ohno "Density functional theory for the phase diagram of rigid C60 molecules", Physical Review E 54 pp. 3928-3932 (1996)
• 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)
• 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)
• Pedro Orea "Phase diagrams of model C60 and C70 fullerenes from short-range attractive potentials", Journal of Chemical Physics 130, 104703 (2009)