电场作用下C60富勒烯二聚体分子的几何构型与失效

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.

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 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.