C60: Difference between revisions
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'''C<sub>60</sub>''', also known as ''Buckminsterfullerene'' is composed of [[carbon]] atoms. | '''C<sub>60</sub>''', also known as ''Buckminsterfullerene'' is composed of [[carbon]] atoms. | ||
{{Jmol_general|C60.pdb|C<sub>60</sub>}} | |||
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===Girifalco potential=== | ===Girifalco potential=== | ||
The Girifalco [[intermolecular pair 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): | The Girifalco [[intermolecular pair 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): | ||
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*[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/10.1063/1.3081140 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]] | ||
[[category: Contains Jmol]] | |||
Revision as of 10:55, 1 June 2009
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 intermolecular pair potential is given by [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 (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle \beta ={\frac {N^{2}B}{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
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)