C~60的单原子碱金属化合物几何结构规律的量子化学研究

采用原子叠加和电子离域分子轨道处理(ASEO-MO)对碱金属原子在C~60分子内外所形成的MC~60进行了较详细的考察, 讨论了它们的几何结构规律和电子结构等性质。在MC~60(M=Li, Na, K, Rb, Cs)中Li原子的平衡位置将偏离C~60分子的中心, 而Na和K的平衡位置是在C~60分子的中心, 但Rb和Cs原子则在C~60分子外部将比在其内部稳定。由金属原子半径和C~60球半径的讨论, 从而预见哪些原子可以在C~60分子内部附加形成稳定的化合物。

Quantum chemistry study on geometric structure regularity of compounds of single metal atom and footballene

Using atom superposition and electron delocalization MO method (ASED-MO), the authors have investigated the formation of MC60 with an alkali metal atom M added inside or outside the footballene. The stability, electronic structure and distribution of electron charge have been discussed. It is pointed out that the equilibrium position of Li atom in LiC60 is apart from the center of the footballene while the other alkali atoms, Na, K, Rb and Cs all locate just at the center of the corresponding MC60 mols.; atom Rb and Cs being outside the footballene are more stable than being inside. A further discussion concludes that according to the radii of the metal atoms and footballene spherical radius, one may predict what atoms can stably exist inside the footballene.