C60分子电子性质的理论研究

根据C₆₀分子的结构特征，构造了电子的局域波函数，在该函数表象下计算了电子格点之间的跳跃能量.对不等性sp³杂化，通过优化计算，当有效核电荷数Z=1.112时，得到的能隙(最低未占据轨道(LUMO)与最高占据轨道(HOMO)之间的能量差)、能带宽度以及电离能阈值分别为1.70eV,12.19eV和8.13eV.这与实验结果符合得较好.与之相应的电子跳跃能量是：最近邻分别为-2.299eV，-2.113eV；次近邻分别为0.103eV，0.170eV；三近邻分别为 关键词：

A STUDY OF THE ELECTRONIC PROPERTIES OF C60 MOLECULES

The local wave function of π electrons is constructed according to the structural property of C₆₀ molecules, and the hopping energies are calculated. For the unequal sp³ hybridization, when the effective nuclear charge number Z=1.112 the energy gap (LUMO-HOMO), bandwidth and ionization threshold (T_3g-H_u) obtained by optimizing calculation are 1.70eV,12.19eV and 8.13eV,respectively, these coincide with the experimental results. The corresponding hopping energies are:-2.299eV and -2.113eV for the nearest neighbors; 0.103eV and 0.170eV for the next nearest neighbors; -0.036eV，-0.013eV and -0.005eV for the third neighbors. On the other hand, the computed result also reveals that there are a lot of Rydberg orbitals for C₆₀ molecules.