Teo的C^2模型与其它稠合规则之间关系的研究

Study on the Relations between Teo’s C^2 Model and other Condensation Rules

提出了一个稠合型簇合物的稠合规则,讨论了唐氏拓扑结构规则和Mingos稠合规则的推广,扩大了两个稠合规则的应用范围。研究了在稠合型簇合物中Teo的C2模型与Mingos稠合规则、推广的唐氏拓扑结构规则和本文提出的稠合规则之间的关系。同时,利用提出的稠合型簇合物的稠合规则导出了超级簇合物"clusters of clusters"中原子和电子之间存在的魔数关系。

The condensation rule of condensed transition metal clusters was set up. The problems about the popularization of Tang＇s topological structural rule and Mingo＇ s condensation nile were discussed in condensed transition metal clusters and the application range of them was extended. The relations between these condensation rules with Teo＇ s C2 model were also discussed. Meanwhile, the general formulas for magic numbers in atom and electron counting of clusters of clusters are derived from the suggested condensation rule. The equation for calculating the number of valent electrons of condensed transition metal clusters is given by NVE=2（n＋6Sn＋n↑∑↓i=1 Ni＋m-v0-3μ0-3T0-6T1-9T2＋V10） Where, NVE is the number of valent electrons of clusters, Sn is the total number of transition metal atoms; m is the number of individual polyhedral fragments, and n is the number of main group atoms in fragments. Here, the valent electron pairs of a main group atom don＇t exceed four. Ni is the number of close-polyhedral vertices for i individual polyhedral fragment, n↑∑↓i=1 Ni is the total number of close-polyhedral vertices from 1 to m fragments, vo is the number of two-center two-electron bonds joined among fragments, or three-center two-electron bonds joined between two fragments, μo is the number of main group atoms shared by two fragments, n includes μ0 . T0, T1 and T2 are the number of transition metal atoms shared by two, three, and four fragments respectively. For f-block metal atoms, the coefficient of T2 is -12. v10 is the number of edges shared by two fragments. All transition metal atoms haven＇t empty valent orbitals and unpair electrons in fragments.