【摘要】 基于密度泛函理论(DFT),利用高精度量子化学计算方法对配位铱原子的富勒烯衍生物分子Ir(η5 C60Me5)(CO)2的非线性光学性质进行了计算研究,结果显示具有较高对称性的Ir(η5 C60Me5)(CO)2衍生物分子,具有较高的三阶非线性光学响应.为了揭示Ir-C60的非线性光学响应的起源,研究了Ir(η5 C60Me5)(CO)2的电子结构性质,并且基于含时密度泛函理论(TDDFT)研究了Ir(η5 C60Me5)(CO)2配合物的激发态性质,探讨了富d电子及d空轨道的重过渡金属铱与富π轨道及离域电子的富勒烯相互系统作用对体系三阶非线性光学性质的影响机制.更多还原

【Abstract】 The nonlinear optical properties of the fullerene derivative molecule Ir(η5C60Me5)(CO)2 was studied by density functional theory method.The results show that the molecule structure in relatively high symmetry possess moderately large third-order nonlinear optic response.For the discussion of the origination of the response,the electronic structure was calculated and the UV-VIS absorption spectrum was simulated by TDDFT method.The synergy mechanism of rich d electrons and empty orbital of heavy transition metal and richπdelocalized electrons of fullerene on the thirdorder nonlinear optical response was announced.更多还原