| M_2M_2′Te_4型层状异金属簇合物的SCC—DV—Xα研究(M=Co、Ni;M′=Ta、Nb) |
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| 引用本文： | 黄尊行,李俊篯.M_2M_2′Te_4型层状异金属簇合物的SCC—DV—Xα研究(M=Co、Ni;M′=Ta、Nb)[J].结构化学,1993(6). |
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| 作者姓名： | 黄尊行 李俊篯 |
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| 作者单位： | 福州大学化学系，福州大学化学系 结构化学国家重点实验室 福州 350002，结构化学国家重点实验室 福州 350002 |
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| 摘 要： | 标题簇合物的电子结构采用电荷自洽离散变分Xα方法(SCC—DV—Xα)计算得到。在前线区轨道密集,具有半导体的特征;层状结构内存在离域性d-p(π+α)键,这是该类簇合物导电的依据;Ni—Ni或Co—Co之间不存在成键。描述了它们的态密度图,并说明了与合金的DOS图相似点。
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| 关 键 词： | 电子结构 DV—Xα方法 层状异金属簇 |
Mixed Metal Clusters of M_2M_2'Te_4(M=Co,Ni, M'=Ta,Nb)Electronic Structure Studied by Scc-DV-Xα |
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| Huagn Zun-Xing Li Jun-Qian.Mixed Metal Clusters of M_2M_2'Te_4(M=Co,Ni, M'=Ta,Nb)Electronic Structure Studied by Scc-DV-Xα[J].Chinese Journal of Structural Chemistry,1993(6). |
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| Authors: | Huagn Zun-Xing Li Jun-Qian |
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| Institution: | Huagn Zun-Xing Li Jun-QianDepartment of Chemistry,Fuzhou University, State Key Laboratory of Structural Chemistry,Fuzhou,Fujian,350002 |
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| Abstract: | The electronic structures of title compounds have been studied by self-consistent-charge di-crete variational Xa method(SCC-DV-Xa).Their frontier orbitals are compact,which have the character of semi-conductor.There are the d-p(π-σ)bonds in the layer structure,on which the conductivity of the compaunds may depend.There are not effective bonds between Ni-Ni or Co-Co.The density of states is described in detail,and is indicated that they are analogons to alloys. |
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| Keywords: | Electronic structure DV-Xα method Layer mixed metal cluster |
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