【摘要】 采用分子动力学与半经验量子力学相结合的方法,对不同强度电场作用下C60富勒烯分子的体积、形变、电荷分布、偶极矩、系统能量、分子轨道能级等进行了计算,分析了外加电场对C60富勒烯分子几何构形、电子结构的影响。研究结果表明:①在电场作用下,C60富勒烯发生极化,分子沿电场方向伸长,沿垂直电场的方向缩短,体积膨胀。当电场强度增至0.102 a.u.时,C60分子构形破坏。②随着外加电场强度的增加,C60分子的偶极矩增大,系统能量、LUMO,HOMO能级减小,但LUMO,HOMO之间的能隙却先是减小,然后增大。更多还原

【Abstract】 By using of the MD (molecular dynamics) and semi-empirical QM (quantum mechanics) combined method, volume, shape, charge distribution, dipole, system energy and molecule orbit energy levels of C60 molecule under exterior electric field are calculated systematically. The geometrical configuration and electrical structure of C60 molecule under electric field of different intensity are analyzed as well. The results of this paper show that ①under exterior electric field, C60 molecule is polarized, elongated in the direction of electric field, shortened perpendicular to the direction of electric field, and swollen in volume. When the intensity of electric field is up to 0.102 a. u. , the geometrical configuration of C60 molecule is destroyed. ②With increase of electric field intensity, dipole, total system energy, LUMO and HOMO energy level of C60 molecule decrease. However the energy gap between LUMO and HOMO decrease firstly, and then increase.更多还原