| 簇合物［M6S8(PEt3)6］n(M=Cr，Mo，W)电子结构与性质 |
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| 引用本文： | 郑康成,黄加多,邓良容.簇合物［M6S8(PEt3)6］n(M=Cr，Mo，W)电子结构与性质[J].中山大学学报(自然科学版),2000,39(3). |
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| 作者姓名： | 郑康成 黄加多 邓良容 |
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| 作者单位： | 中山大学化学与化学工程学院!广东广州510275 |
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| 基金项目： | 国家自然科学基金资助项目!(2 96 710 35) |
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| 摘 要： | 采用LanL2DZ基组 ,对簇合物 M6S8(PEt3) 6]n 模型 M6S8(PH3) 6]n(M =Cr,Mo ,W ;n=- 1,0 , 1)进行从头计算研究 ,探讨该类簇合物的电子结构特征及其与性质的关系 ,研究不同金属原子对该类簇合物结构的影响、各原子之间相互作用对形成簇骼的影响等
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| 关 键 词： | 铬簇合物 钼簇合物 钨簇合物 从头计算 |
Electronic Structures and Properties of Clusters [M_6S_8(PEt_3)_6]~n(M=Cr,Mo,W;n=-1,0, 1) |
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| ZHENG Kang cheng,HUANG Jia duo,DENG Liang rong,SHEN YongSchoolofChemistryandChemicalEngineering,ZhongshanUniversity,Guangzhou ,China.Electronic Structures and Properties of Clusters [M_6S_8(PEt_3)_6]~n(M=Cr,Mo,W;n=-1,0, 1)[J].Acta Scientiarum Naturalium Universitatis Sunyatseni,2000,39(3). |
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| Authors: | ZHENG Kang cheng HUANG Jia duo DENG Liang rong SHEN YongSchoolofChemistryandChemicalEngineering ZhongshanUniversity Guangzhou China |
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| Institution: | ZHENG Kang cheng,HUANG Jia duo,DENG Liang rong,SHEN YongSchoolofChemistryandChemicalEngineering,ZhongshanUniversity,Guangzhou 510 2 75,China |
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| Abstract: | The ab initio calculations on M 6S 8(PH 3) 6] n used as the cluster models of M 6S 8(PEt 3) 6] n (M=Cr,Mo,W; n =-1,0, 1) were performed by taking LanL2DZ basis set.The relations between the electronic structures and their properties, the effects of the different metal atoms on the structures and properties of the clusters, the effects of the interactions of atoms on the forming cluster structures were investigated |
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| Keywords: | chromium cluster molybdenum cluster tungsten cluster ab initio calculation |
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