电场作用下C_(60)富勒烯二聚体分子的几何构型与失效

Geometry Configuration and Invalidity of Dimer C_(60) Fullerene Molecule in Applied External Electric Field

采用分子力学与量子力学相结合的方法,模拟了电场作用下C60富勒烯二聚体(2C60)分子的几何构型与失效行为,讨论了三种不同方向外加电场对2C60分子几何变形、构型失效、电荷分布与极化偶极矩的影响,并与电场作用下C60富勒烯分子的几何变形与失效行为进行了对比.研究结果表明,2C60分子的几何变形与失效行为与外加电场的方向密切相关.当外加电场与2C60分子的桥接C-C键平行时,2C60分子很容易发生失效,且失效形式也十分独特.

By the molecular mechanics/quantum mechanics method, the geometry distortion and configuration invalidity of dimmer C(60)fullerene (2C(60)) 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 2C(60) molecule is discussed systemtically. Further the geometry distortion and invalidity of 2C(60) molecule are respectively compared with those of C-60 fullerene molecule in electric field. By comparison, it is shown that geometry distortion and configuration invalidity behavior of 2C(60) 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 2C(60) molecule it is very easy for the configuration of 2C(60) molecule to be invalidated and the invalidity mode is very particular as well.