Electrostatic properties of fullerenes under an external electric field: First-principles calculations of energetics for all IPR isomers from C60 to C78

Highlights: • The energy of the fullerene is proportional to the square of the electric field. • The coefficient of the quadratic energy is sensitive to the fullerene cage. • Low-symmetry fullerenes possess polarization. Based on first-principles total energy calculations, we analyze the energetics of the fullerene isomers from C₆₀ to C₇₈, all of which satisfy the isolated pentagon rule, under a parallel electric field. Our calculations show that the total energy of the fullerene is proportional to the square of the external electric field. On the other hand, the coefficient of the quadratic energy profile is sensitive to the fullerene species and their orientation. Furthermore, fullerenes possessing lower symmetry exhibit asymmetric quadratic energy profiles with respect to the field, indicating that they possess intrinsic polarization along particular molecular orientations.