Fragment analysis of single-molecule conduction

In the tight-binding source and sink potential model of transmission in single-molecule pi-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 t...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 130; no. 17; p. 174708
Main Authors Fowler, P W, Pickup, B T, Todorova, T Z, Pisanski, T
Format Journal Article
LanguageEnglish
Published United States 07.05.2009
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Summary:In the tight-binding source and sink potential model of transmission in single-molecule pi-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.
ISSN:1089-7690
DOI:10.1063/1.3124828