Conformation dependence of molecular conductance: chemistry versus geometry

Abstract

Recent experiments by Venkatamaran {\em et al.} [Nature (London) {\bf 442}, 904 (2006)] on a series of molecular wires with varying chemical compositions, revealed a linear dependence of the conductance on ${\cos }^2\theta$, where $\theta$ is the angle of twist between neighboring aromatic rings. To investigate whether or not this dependence has a more general applicability, we present a first principles theoretical study of the transport properties of this family of molecules as a function of the chemical composition, conformation and the contact atom and geometry. If the Fermi energy $E_{\mathrm{F}}$ lies within the HOMO-LUMO gap, then we reproduce the above experimental results. More generally, however, if $E_{\mathrm{F}}$ is located within either the LUMO or HOMO states, the presence of resonances destroys the linear dependence of the conductance on ${\cos }^2\theta$ and gives rise to non-monotonic behaviour associated with the level structure of the different molecules. Our results suggest that the above experiments provide a novel method for extracting spectroscopic information about molecules contacted to electrodes.

4 pages, 4 figures, 1 table

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