MD Simulation of C60 molecule inside (12,12) SWNT

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Buckminsterfullerene (C60) is the smallest fullerene molecule in which no two pentagons share an edge. The structure of C60 resembles a soccer ball with a carbon atom at the vertices of each polygon and a bond along each polygon edge.

• Simulation of C60 molecule inside flexible (12,12) SWNT at 300 K. The diameter of a C60 molecule is about 1 nm and the diameter of the tube is about 1.6 nm.

• The forces on the atoms are calculated using the Brenner potential that models the covalent bonding within both the C60 molecule and the SWNT. The long-range interactions, between the carbon atoms of the C60 and the atoms of the tube are characterized by a LJ potential.

• Berendsen thermostat is applied only on the SWNT.

Help with the animation software by Pavel Bavli.

Click for animation:  mpeg format of view along the tube     mpeg format of side view gif format of side view