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
出处
《中山大学学报（自然科学版）》
CAS
CSCD
北大核心
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)
关键词
铬簇合物
钼簇合物
钨簇合物
从头计算
电子结构
chromium cluster
molybdenum cluster
tungsten cluster
ab initio calculation
