| Ir—C60配合物衍生结构三阶非线性光学性质的DFT计算研究 |
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| 引用本文： | 李福君,胡晓钧,洒荣建,牛立斌.Ir—C60配合物衍生结构三阶非线性光学性质的DFT计算研究[J].沈阳大学学报,2013(5):355-358. |
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| 作者姓名： | 李福君 胡晓钧 洒荣建 牛立斌 |
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| 作者单位： | [1]沈阳大学教育部区域污染环境生态修复重点实验室,辽宁沈阳110044 [2]中科院福建物质结构研究所结构化学国家重点实验室,福建福州350000 [3]辽宁中医药大学附属医院,辽宁沈阳110000 |
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| 基金项目： | 国家自然科学基金资助项目（21277093）. |
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| 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（η5C60Me5）（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（η5C60Me5）（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—Go的非线性光学响应的起源，研究了Ir（η5GoM60）（C0）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（η5C60Me5）（C0）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“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．
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| 关 键 词： | 密度泛函理论 含时密度泛函理论 富勒烯衍生物 三阶非线性光学系数 配合物 |
A DFT Study on the Third Order Nonlinear Optical Properties of Ir- C60 Complex Derivative Structure |
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| Li Fujun,Hu Xiaojun,Sa Rongjian,Niu Libin.A DFT Study on the Third Order Nonlinear Optical Properties of Ir- C60 Complex Derivative Structure[J].Journal of Shenyang University,2013(5):355-358. |
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| Authors: | Li Fujun Hu Xiaojun Sa Rongjian Niu Libin |
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| Institution: | 1. Key Laboratory of Regional Environment and Eco-Remediation (Ministry of Education), Shenyang University, Shenyang 110044, China; 2. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Science, Fuzhou 350000, China; 3. Affiliated Hospital, Liaoning University of Traditional Chinese Medicine, Shenyang 110000, China) |
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| Abstract: | The nonlinear optical properties of the fullerene derivative molecule Ir（η5C60 Me5）（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 rich n delocalized electrons of fullerene on the third- order nonlinear optical response was announced. |
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| Keywords: | density functional theory （DFT） time dependent density functional theory~ fullerene derivative~ third order nonlinear optical coefficients complex |
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