Geometrical deformation and failure behavior of C60 fullerene dimer under applied external electric field

By the quantum-molecular dynamics (QMD) technique based on the Roothaan–Hall equation and the Newton motion law, geometrical deformation and failure behavior of C₆₀ fullerene dimer (2C₆₀) as well as single C₆₀ fullerene under applied external electric field are simulated. Further, the effects of the electric field direction on the electric field-induced deformation, polarization-charge distribution and dipole moment of the fullerene molecules are discussed systemically. It is found that the geometrical configuration and failure behavior of the 2C₆₀ molecule are sensitive to the electric field direction, that when the electric field direction is parallel to the bridging C–C bonds of the 2C₆₀ molecule the 2C₆₀ fails easily, and that when the electric field direction is perpendicular to the 2C₆₀ fails difficultly and has the same polarization and failure mechanism as the single C₆₀.