簇合物[M_6S_8(PEt_3)_6]~n(M=Cr,Mo,W)电子结构与性质  

Electronic Structures and Properties of Clusters [M_6S_8(PEt_3)_6]~n(M=Cr,Mo,W;n=-1,0,+1)

作　　者：郑康成[1] 黄加多[1] 邓良容[1] 沈勇[1] 

机构地区：[1]中山大学化学与化学工程学院,广东广州510275

出　　处：《中山大学学报（自然科学版）》2000年第3期49-53,共5页Acta Scientiarum Naturalium Universitatis Sunyatseni

基　　金：国家自然科学基金资助项目!(2 96 710 35)

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。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

关 键 词：铬簇合物 钼簇合物 钨簇合物 从头计算 电子结构 

分 类 号：O641.4[理学—物理化学] O614.61[理学—化学]