C_(60)分子电子性质的理论研究

A STUDY OF THE ELECTRONIC PROPERTIES OF C 60 MOLECULES

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－００３６ｅＶ，－００１３ｅＶ，－０００５ｅＶ．另一方面。

Abstract The local wave function of π electrons is constructed according to the structural property of C 60 molecules, and the hopping energies are calculated. For the unequal sp 3 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 C 60 molecules.