Geometry Configuration and Invalidity of Dimer C60 Fullerene Molecule in Applied External Electric Field

By the molecular mechanics/quantum mechanics method, the geometry distortion and configuration invalidity of dimmer C60fullerene (2C60) molecule in external electric field are simulated. The effect of the electric field, with three different directions, on geometry distortion, configuration invalidity, polarization charge distribution and dipole moment for 2C60 molecule is discussed systemtically. Further the geometry distortion and invalidity of 2C60 molecule are respectively compared with those of C60 fullerene molecule in electric field. By comparison, it is shown that geometry distortion and configuration invalidity behavior of 2C60 molecule are sensitive to the direction of electric field, when the directions of the applied electric field are parallel to the bridged C-C bonds. For 2C60molecule it is very easy for the configuration of 2C60 molecule to be invalidated and the invalidity mode is very particular as well.