C60: Difference between revisions

Revision as of 13:00, 23 February 2011

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

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C₆₀

Models

Girifalco potential

The Girifalco intermolecular pair potential is given by ^[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.

Phase diagram

^[2] ^[3] ^[4] ^[5]

Liquid phase

^[6]

Gel phase

Simulations of the Girifalco potential indicate a possible gel composed solely of C₆₀ molecules ^[7]

References

Related reading

[1] L. A. Girifalco "Molecular properties of fullerene in the gas and solid phases", Journal of Physical Chemistry 96 pp. 858-861 (1992)

[2] 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)

[3] L. Mederos and G. Navascués "High-temperature phase diagram of the fullerene C60" Physical Review B 50 pp. 1301-1304 (1994)

[4] 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)

[5] Pedro Orea "Phase diagrams of model C60 and C70 fullerenes from short-range attractive potentials", Journal of Chemical Physics 130, 104703 (2009)

[6] 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)

[7] C. Patrick Royall, and Stephen R. Williams "C60: the first one-component gel?", arXiv:1102.2959v1 (cond-mat.soft) 15 Feb 2011)

[1]

[2]

[3]

[4]

[5]

[6]

[7]

@@ Line 16: / Line 16: @@
 where <math>N</math> is the number of atoms on each sphere, i.e. N=60.
+==Phase diagram==
+<ref>[http://dx.doi.org/10.1103/PhysRevLett.71.1200      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)]</ref>
+<ref>[http://dx.doi.org/10.1103/PhysRevB.50.1301 L. Mederos and G. Navascués "High-temperature phase diagram of the fullerene C60"  Physical Review B '''50''' pp. 1301-1304 (1994)]</ref>
+<ref>[http://dx.doi.org/10.1063/1.479891 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)]</ref>
+<ref>[http://dx.doi.org/10.1063/1.3081140 Pedro Orea "Phase diagrams of model C60 and C70 fullerenes from short-range attractive potentials", Journal of Chemical Physics  130, 104703 (2009)]</ref>
+==Liquid phase==
+<ref>[http://dx.doi.org/10.1038/365425a0 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)]</ref>
 ==Gel phase==
 Simulations of the Girifalco potential indicate a possible [[Gels|gel]] composed solely  of C<sub>60</sub> molecules <ref>[http://arxiv.org/abs/1102.2959 C. Patrick Royall, and Stephen R. Williams "C60: the first one-component gel?", 	arXiv:1102.2959v1 (cond-mat.soft) 15 Feb 2011)]</ref>
@@ Line 21: / Line 28: @@
 <references/>
 '''Related reading'''
-*[http://dx.doi.org/10.1038/365425a0 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)]
-*[http://dx.doi.org/10.1103/PhysRevLett.71.1200      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)]
-*[http://dx.doi.org/10.1103/PhysRevB.50.1301 L. Mederos and G. Navascués "High-temperature phase diagram of the fullerene C60"  Physical Review B '''50''' pp. 1301-1304 (1994)]
 *[http://dx.doi.org/10.1103/PhysRevB.51.3387 C. Caccamo "Modified-hypernetted-chain determination of the phase diagram of rigid C60 molecules", Physical Review B '''51''' pp. 3387-3390 (1995)]
 *[http://dx.doi.org/10.1103/PhysRevE.54.3928 M. Hasegawa and K. Ohno "Density functional theory for the phase diagram of rigid C60 molecules", Physical Review E '''54''' pp. 3928-3932 (1996)]
 *[http://dx.doi.org/10.1063/1.473192 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)]
-*[http://dx.doi.org/10.1063/1.479891 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)]
-*[http://dx.doi.org/10.1063/1.3081140 Pedro Orea "Phase diagrams of model C60 and C70 fullerenes from short-range attractive potentials", Journal of Chemical Physics  130, 104703 (2009)]
 *[http://dx.doi.org/10.1080/00268970902881979 M. Bahaa Khedr,  S. M. Osman and M.S. Al Busaidi "Surface tension, shear viscosity and isothermal compressibility of liquid C60 along the liquid-vapour coexistence", Molecular Physics '''107''' pp. 1355-1366 (2009)]