A density functional theory calculation for determining the I−V characteristics (admittances of molecules) in molecular-based junctions is presented here. The efficacy of this method is shown by calculations of I ( V ) characteristics on an S−( p -C 6 H 4 )−S between proximal Au atoms and comparing the data to the results obtained experimentally. Over the range studied experimentally, the calculations here corroborate well with the I ( V ) characteristics found in molecular junction experiments.
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Seminario et al. (1999) studied this question.
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