C60: Difference between revisions
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'''C<sub>60</sub>''', also known as ''Buckminsterfullerene''. | '''C<sub>60</sub>''', also known as ''Buckminsterfullerene'' is composed of [[carbon]] atoms. | ||
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#[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/10.1038/365425a0 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/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/10.1063/1.479891 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)] | ||
[[category: models]] | [[category: models]] | ||
Revision as of 15:48, 17 April 2008
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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 (Ref. 1 Eq. 4):
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\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]}
where
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle s=\frac{r}{2a}}
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \alpha = \frac{N^2A}{12(2a)^6}}
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \beta = \frac{N^2B}{90(2a)^{12}}}
where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle N} is the number of atoms on each sphere, i.e. N=60.
References
- L. A. Girifalco "Molecular properties of fullerene in the gas and solid phases", Journal of Physical Chemistry 96 pp. 858-861 (1992)
- 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)