Molecular orbital analysis reveals distinct electronic band dimensionalities in organic metals, indicating that molecular stacking dictates metallic versus semimetallic behavior.
Based on the extended Hückel molecular orbital calculations, the relation between the anisotropy of the band structure and the arrangement of the organic molecules is investigated for two organic donors, tetrathiafulvalene (TTF) and bis(ethylenedithio)tetrathiafulvalene (BEDT–TTF). The intermolecular overlaps of their HOMO are calculated while the intermolecular arrangements are varied. The maps of the overlaps thus obtained are then used to estimate the band-structure parameters of (TMTTF)2X and (BEDT–TTF)2ClO4(C2H3Cl3)0.5. The Fermi surface of (TMTTF)2X is quasi-one-dimensional and not closed. On the contrary, (BEDT–TTF)2ClO4(C2H3Cl3)0.5 is regarded as a two-dimensional semimetal.
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Mori et al. (1984) studied this question.
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