| TDDFT Studies of Electronic Structure and First Hyperpolarizability of Tetra-nuclear Cubane-like Transition Metal Clusters |
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| 作者姓名： | Rong Jian SA Ke Chen WU* Ping LIU Chen Sheng LIN Chao Yong MANG State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou The Graduate school of the Chinese Academy of Sciences Beijing |
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| 作者单位： | Rong Jian SA1，2，Ke Chen WU1*，Ping LIU1，2，Chen Sheng LIN1，Chao Yong MANG1，2 1State Key Laboratory of Structural Chemistry，Fujian Institute of Research on the Structure of Matter，Chinese Academy of Sciences，Fuzhou 350002 2The Graduate school of the Chinese Academy of Sciences，Beijing 100036 |
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| 摘 要： | A series of tri-nuclear transition metal clusters with incomplete cubane-like configurations have been studied by TDDFT method. The calculations show that they have enormously large second-order polarizabilities () and are potential nonlinear optical materials for infrared double frequency conversion1. In this paper some tetra-nuclear transition metal clusters with cubane-like configurations, MCu3X4 (PPh3)3 (M=W, Mo; X= S, O, Cl, Se, Br), were studied by TDDFT method for a reference…
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TDDFT Studies of Electronic Structure and First Hyperpolarizability of Tetra-nuclear Cubane-like Transition Metal Clusters |
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| Rong Jian SA,,Ke Chen WU*,Ping LIU,,Chen Sheng LIN,Chao Yong MANG, State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou The Graduate school of the Chinese Academy of Sciences,Beijing .TDDFT Studies of Electronic Structure and First Hyperpolarizability of Tetra-nuclear Cubane-like Transition Metal Clusters[J].Chinese Chemical Letters,2002(12). |
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| Authors: | Rong Jian SA Ke Chen WU Ping LIU Chen Sheng LIN Chao Yong MANG State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou The Graduate school of the Chinese Academy of Sciences Beijing |
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| Institution: | Rong Jian SA1,2,Ke Chen WU1*,Ping LIU1,2,Chen Sheng LIN1,Chao Yong MANG1,2 1State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou 350002 2The Graduate school of the Chinese Academy of Sciences,Beijing 100036 |
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| Abstract: | The TDDFT method is first applied in a series of tetra-nuclear transition metal clusters studies for nonlinear optical properties. The results indicate that the charge transfer inside the metal core MCu3X4] (M=W, Mo; X=S, O, Cl, Se, Br) makes contribution to the optical nonlinearity. It is possible to enhance the hyperpolarizability by substituting the ligands of the clusters. |
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| Keywords: | Nonlinear optical properties transition metal clusters TD- DFT method |
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