| 一维〔M（tmp）〕_2ReO_4（M＝Ni、Cu、Pd）聚合物的能带结构 |
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| 引用本文： | 章永凡,龚秀琴,李俊.一维〔M（tmp）〕_2ReO_4（M＝Ni、Cu、Pd）聚合物的能带结构[J].结构化学,1996(6). |
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| 作者姓名： | 章永凡 龚秀琴 李俊 |
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| 作者单位： | 福州大学化学系 |
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| 基金项目： | 国家自然科学基金,结构化学国家重点实验室基金 |
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| 摘 要： | 用紧束缚ＥＨＴ晶体轨道方法对一维〔Ｍ（ｔｍｐ）〕_２ＲｅＯ_４（Ｍ＝Ｎｉ、Ｃｕ、Ｐｄ）聚合物进行了能带计算，利用键向量近似方法对能带的结构及组成进行了讨论。结果表明，该类型聚合物具有不同的导电机理，并进一步研究了环平面间的成键性质及转角改变对聚合物导电性能的影响。
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| 关 键 词： | 能带，键向量，有机金属聚合物，导电性能 |
Energy Band Structures on the One-dimensional Polymers[M(tmp)]_2ReO_4(M=Ni、Pd、Cu) |
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| ZHANG Yong-Fan, GONG Xiu-Qin, LI Jun-Qian.Energy Band Structures on the One-dimensional Polymers[M(tmp)]_2ReO_4(M=Ni、Pd、Cu)[J].Chinese Journal of Structural Chemistry,1996(6). |
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| Authors: | ZHANG Yong-Fan GONG Xiu-Qin LI Jun-Qian |
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| Abstract: | The energy band structures of one-dimensional polymers M (tmp)]_2ReO_4(M=Ni,Pd,Cu) have been calculated by EHT crystal orbital method. The structures and components of bonds have been discussed by the bond vector method.It is shown that the conductivity mechanisms of this series are different. In this paper we study the change of conductivity when the angle of tmp ring is rotated. |
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| Keywords: | energy bond bond vector organometallic polymer conductivity |
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