Polyhedral molecular orbital theory to niobium clusters and metal complex
Full Text
Date
2005Author
WANG Xian
王娴
LIN Meng-Hai
林梦海
TAN Kai
谭凯
WANG Fan
王繁
ZHANG Qian-Er
张乾二
Collections
- 化学化工-已发表论文 [14469]
Abstract
The polyhedral molecular orbital method was applied to several nioblum clusters, and a model of standard trigonometric integral was used in order to simplify the calculation of group overlap integrals. Furthermore, the results were checked by the density functional theory. The comparisons show that the polyhedral molecular orbital theory is a more efficient way for studying the bond characters of polyhedral compounds, especially transition metal clusters, than the traditional calculation methods. For example, this method predicts that the sizes of niobium clusters possess low magnetic moments as ground states, and the electronic structures of Nb-4 and [Nb6Cl12](+4). Although the geometry structures of Nb-4 and Nb-6 are transformed resulting from the Jahn-Teller effects and electronic-correlated effects, the theoretical prediction also show the trend of transformation.