Theoretical study of fullerene (C60) force field at room temperature

摘要

In this work we have studied the potential energy of the fullerene molecule which is an organic semiconductor. In this context, the stretching, the bending, the torsion energy and The Van der Waals energy are investigated carefully. The best state of charge carrier's transport is when energy becomes maximal. So, the stretching energy takes the value 6.13 eV, the bending energy takes the values 11.24 eV and 1.25 eV and the torsion energy takes the value 0.35 eV. Our results are in a good agreement with those extracted from literature.