Step-by-Step Construction of the Electronic Structure of Molecular Conductors: Conceptual Aspects and Applications


  • This work was supported by DGI-Spain (Project BFM2000–1312-C02–01) and Generalitat de Catalunya (Project 2001 SGR 333).


A qualitative scheme that leads to the step-by-step construction of the band structure and Fermi surface of molecular conductors is developed based on a simple analytical treatment as well as some fundamental symmetry and overlap ideas and the concept of folding. This treatment is valuable in that it provides a detailed understanding of how the crystal and electronic structures of molecular conductors are related. Specifically, the proposed perspective clarifies how relatively weak structural changes can result in significant differences in the transport properties of these materials. Molecular conductors with donor layers of the β″-type are used in order to illustrate the approach.