GroupTheory`
GroupTheory`

GTBuckyBall

GTBuckyBall[r5,r6]

generates a cluster of C atoms representing buckminsterfullerene. r5 denotes the bond lengths in the pentagons and r6 represents the length of the bonds connecting pentagons.

Details and Options

  • The Cartesian coordinates of buckminsterfullerene are generated. The output is given in the same form used in typical structure generations by means of GTCluster within GTPack.
  • Mathematica also contains internally information about C60. We offer an additional method integrated in the framework of GTPack.
  • The following options can be given:
  • GOColorScheme "ElementData"Selects the color scheme for atoms
    GOCoordinateSystem FalsePlots a coordinate system
    GODirection {0, 0, 0}Indicates a special direction
    GOPlot TrueDecides if the buckyball is plotted
    GOSphere TruePlots the circumscribing sphere
  • See: Peter Senn, Computation of the Cartesian Coordinates of Buckminsterfullere, Journal of Chemical Education, 72, 302 (1995)

Examples

open allclose all

Basic Examples  (1)

First load the package:

From X-ray diffraction values for r5 and r6 are known to be r6=1.391 Å and r5= 1.455 Å.

Options  (5)

GOColorScheme  (1)

As a standard “ElementData” is used, but other Colors can be used as well.

GOCoordinateSystem  (1)

For orientation a coordinate system can be given.

GODirection  (1)

A special direction can be indicated. The length of the vector has to be chosen accordingly.

GOPlot  (1)

Usually the buckyball will be plotted. The plot can be switched off. The output is a list of coordinates.

GOSphere  (1)

The atoms are lying on a sphere. The presentation of that sphere can be suppressed.

Properties & Relations  (1)

In Mathematica the buckminsterfullerene and its properties can be found in ChemicalData.