| 金属阳离子夹心三核金咪唑基化合物的电子结构和光物理性质 |
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| 引用本文： | 张明昕,林坚,陈莲英.金属阳离子夹心三核金咪唑基化合物的电子结构和光物理性质[J].福建农林大学学报(自然科学版),2011(2):217-224. |
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| 作者姓名： | 张明昕 林坚 陈莲英 |
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| 作者单位： | 福建农林大学材料工程学院;福建农林大学机电工程学院; |
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| 基金项目： | 福建省科技厅青年创新基金资助项目(07F3010); 福建省教育厅资助项目(JB09100) |
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| 摘 要： | 采用混合密度泛函方法,对一系列包含金属离子(Cr2+、W2+、Fe2+、Ru2+、Cd2+、Cu+、Ag+、Au+、In+、Tl+、Li+、Na+)的咪唑基三核金夹心化合物基态分子结构进行了优化;并采用含时密度泛函方法对这些夹心化合物的垂直激发态进行研究,描述了与发光过程相关的前线分子轨道特征.计算结果表明:夹心金属离...
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| 关 键 词： | 三核金化合物 夹心 含时密度泛函理论 光物理 |
Electronic structures and photophysics of metal cation sandwiched trinuclear gold (Ⅰ) imidazolates |
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| ZHANG Ming-xin,LIN Jian,CHEN Lian-ying.Electronic structures and photophysics of metal cation sandwiched trinuclear gold (Ⅰ) imidazolates[J].Journal of Fujian Agricultural and Forestry University,2011(2):217-224. |
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| Authors: | ZHANG Ming-xin LIN Jian CHEN Lian-ying |
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| Institution: | ZHANG Ming-xin1,LIN Jian2,CHEN Lian-ying1 (1.College of Material Engineering,2.College of Electrical and Mechanical Engineering,Fujian Agriculture and Forestry University,Fuzhou,Fujian 350002,China) |
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| Abstract: | The method of hybrid density functional theory,was used to optimize the ground state geometries of a serial sandwiched imidazolate trinuclear gold(Ⅰ) clusters intercalating with Cr2+,W2+,Fe2+,Ru2+,Cd2+,Cu+,Ag+,Au+,In+,Tl+,Li+ and Na+ cations.The vertical exciting states of these sandwiched complexes were studied by time dependent density functional method.The calculation results indicated that bonding characters were better than van-der-waals effect in the ground states of these sandwiches.Moreover,huge red shifts of the exciting peak caused by sandwiching metal cations were also observed. |
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| Keywords: | trinuclear gold complex sandwich time dependent density functional theory photophysics |
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