C60: Difference between revisions
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===Girifalco potential=== | ===Girifalco potential=== | ||
The Girifalco potential is given by ( | The Girifalco potential is given by <ref>[http://dx.doi.org/10.1021/j100181a061 L. A. Girifalco "Molecular properties of fullerene in the gas and solid phases", Journal of Physical Chemistry '''96''' pp. 858-861 (1992)]</ref> (Eq. 4): | ||
:<math>\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]</math> | :<math>\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]</math> | ||
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where <math>N</math> is the number of atoms on each sphere, i.e. N=60. | where <math>N</math> is the number of atoms on each sphere, i.e. N=60. | ||
==References== | ==References== | ||
<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)] | |||
[[category: models]] | [[category: models]] | ||
Revision as of 19:14, 13 May 2009
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C60, also known as Buckminsterfullerene is composed of carbon atoms.
<jmol> <jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>C60.pdb</wikiPageContents> </jmolApplet></jmol> |
Girifalco potential
The Girifalco potential is given by [1] (Eq. 4):
![{\displaystyle \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]}](https://wikimedia.org/api/rest_v1/media/math/render/svg/283401221466ce68eda644a68cb8248aa26fbe70)
where
where 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)