Abstract
Structural studies of some molecular conductors and superconductors D(M(dmit)2)2 (D=TTF,Cs,NMe4; M=Ni,Pd) are presented and related to the calculated band electronic structure of these compounds. The charge density wave (CDW) instabilities observed in TTF(M(dmit)2)2 (M=Ni,Pd) as well as the low temperature incommensurate phase stabilized in Cs(Pd(dmit)2)2 are well accounted for by the properties of their computed Fermi surfaces. We emphasize that the originality of these compounds mainly stems from the weak energy difference between the HOMO (highest occupied molecular orbital) and the LUMO (lowest unoccupied molecular orbital) of the organometallic M(dmit)2 molecule.
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