Abstract
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.
Acknowledgements
This work is supported by the Innovation Foundation of NUAA (Y0507-013).