Slipped Versus Eclipsed Stacking of Tetrathiafulvalene (TTF) and Tetracyanoquinodimethane (TCNQ) Dimers

  • B. D. Silverman
Part of the Topics in Current Physics book series (TCPHY, volume 26)


The quasi-one-dimensional organic metal TTF-TCNQ exhibits ordering of like molecules (TTF or TCNQ, and their radical ions) in segregated stacks. In order to understand this ordering, calculations are performed for the isolated dimers (TTF2, TCNQ2, and their ions) as a function of “slip”. The dimer calculations first use semiempirical molecular orbital (MO) theory (extended Hückel, CNDO/2) and finally the Gordon-Kim density functional method.


Interaction Energy Organic Salt Coulomb Interaction Energy Intermolecular Separation TCNQ Molecule 
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© Springer-Verlag Berlin Heidelberg 1981

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  • B. D. Silverman

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