C60: Difference between revisions

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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.
====Approximate non-conformal potential====
The [[Approximate non-conformal potential]] ('''ANC''') for the C60 fullerene is given by (Eq 6 in <ref>[http://dx.doi.org/10.1016/j.chemphys.2017.05.014 Jesús Eloy Ramos "Effective intermolecular potential and critical point for C60 molecule", Journal of Chemical Physics '''492''' pp. 5-11 (2017)]</ref>):
:<math>\Phi_{12}(z) =  \epsilon \left[ \frac{1-a}{(z^3/S +1 - 1/S)^{1/3} -a} \right]^{12} - 2\epsilon \left[ \frac{1-a}{(z^3/S +1 - 1/S)^{1/3} -a} \right]^{6} </math>
where
* <math>z := r/r_m</math>
* <math>r_m</math> = 1.0281 nm
* <math> a </math> = 0.09574 is the hard-core diameter in units of <math>r_m</math>
* <math> \epsilon </math> = 3297.28 K is the well depth
* <math>S</math> = 0.4120 is a softness parameter
==Phase diagram==
==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/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>

Revision as of 16:52, 3 January 2018

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>
C60

Models

Girifalco potential

The Girifalco intermolecular pair potential is given by [1] (Eq. 4):

where

where is the number of atoms on each sphere, i.e. N=60.

Approximate non-conformal potential

The Approximate non-conformal potential (ANC) for the C60 fullerene is given by (Eq 6 in [2]):

where

  • = 1.0281 nm
  • = 0.09574 is the hard-core diameter in units of
  • = 3297.28 K is the well depth
  • = 0.4120 is a softness parameter

Phase diagram

[3] [4] [5] [6]

Liquid phase

[7]

Gel phase

Simulations of the Girifalco potential indicate a possible gel composed solely of C60 molecules [8]

References

Related reading