Coexistence of Magnetism and Conductivity in Bis(ethylenediseleno) Tetrathiafulvalene (BEST) with Octahedral Anions Hexacyanoferrate (III)and Nitroprusside

Using an accurate density-function method, we explore the coexistence of the magnetism and conductivity inbis(ethylenediselena)-tetrathiafulvalene (BEST) with the paramagnetic hexacyanoferrate(III) [Fe(CN)₆]^3- or the photochromic nitroprussideanion [Fe(CN)₅NO]^2-. The total and partial densities of states, andthe atomic spin magnetic moments are calculated and discussed. It is foundthat the up- and down-spin total densities of states (DOS) are continuous inthe vicinity of the Fermi level, there is overlap between the HOMO and LUMOin the up-spin subbands and the down-spin subbands, which reveals that thesetypes of compounds have conductive properties. From the total and partialdensities of states and atomic spin magnetic moments, it is shown that thespin magnetic moments of (BEST)₄[Fe(CN)₆] is mainly assembled atthe iron atom and the cyanogen radical, and the spontaneous magnetic momentsfor (BEST)₂[Fe(CN)₅NO] come from iron atom, cyanogen and nitricoxide radical. To our best knowledge, it is the first theoretical study on thecoexistence of the magnetism and conductivity of these compounds.