Fragment analysis of single-molecule conduction
Tomaž Pisanski, Patrick W. Fowler, Barry T. Pickup and T. Z. Todorova
J. chem. phys. Volume 130, Number 17, pp. 1-11, 2009. ISSN 0021-9606

Abstract

In the tight-binding source and sink potential model of transmission in single-molecule π-conjugated conductors, vanishing of the opacity polynomial defines a necessary condition for zero conductance at a given energy. Theorems are given for calculating opacity polynomials of composite devices in terms of opacity and characteristic polynomials of the subunits. These relations rationalize the positions and shapes of zeros in transmission curves for devices consisting of molecules with side chains or of units assembled in series and take an especially simple form for polymeric molecules with identical repeat units.

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