Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 108, Issue 42, Pages 9143-9149Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp038018u
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The electrical transmission of a series of oligo(p-phenylene) dithiolate (PDT) wires coupled with gold electrodes is investigated using a Green function method combined with a hybrid density functional method. To investigate how the nonplanarity of the pi-backbone affects the electrical transmission, two types of PDT wires with planar and nonplanar forms are compared. The exponential decay of conductance at the Fermi level G(E-F) = G(0) exp(-gammaL), is observed for both forms. The damping factors, gamma's, for the planar and nonplanar PDT wires are 0.165 and 0.256 Angstrom(-1), respectively, these values being comparable with experimental data for analogous oligophenylene wires. A possible reason for the slower decay in the planar PDT wires is analyzed in terms of molecular orbitals.
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