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High Nuclearity Mixed-Valence Clusters. Theoretical Approaches

 

作者: J.J. Borras-almenar,   J.M. Clemente,   E. Coronado,   R. Georges,   B.S. Tsukerblat,  

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  (Taylor Available online 1995)
卷期: Volume 274, issue 1  

页码: 193-198

 

ISSN:1058-725X

 

年代: 1995

 

DOI:10.1080/10587259508031881

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

A general approach is developed in order to calculate the energy levels and magnetic properties of high nuclearity mixed valence clusters. The approach considers all the relevant electronic processes, namely (i) interelectronic Coulomb repulsion between the moving electrons, which depend on the different distributions of the electronic pairs over the available metal sites; (ii) single and double electron transfer processes, which promotes the electron delocalization; (iii) magnetic exchange interactions. This approach is applied here to tetranuclear iron (II)-iron (III) clusters for symmetries comprised between tetrahedral and square planar.

 

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