N-silylamine junctions for molecular wires to gold: The effect of binding atom hybridization on the electronic transmission

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Journal Article
Journal of Physical Chemistry C, 2009, 113 (47), pp. 20458 - 20462
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In molecular conduction studies, amine groups are often used as linkers between molecules and gold surfaces. We demonstrate using density functional theory (DFT) that N-silyl substitution of 1,4-benzenediamine (BDA) produces a highly polarizable junction with a conductance and electrostatic profile that depends strongly on the local hybridization. In BDA itself, a forced change in hybridization from sp3 to sp2 is predicted to increase the conductivity by an order of magnitude. N-silyl substitution is shown to make this effect accessible while maintaining a 5-fold conductance ratio and sufficient binding strength to allow junctions to spontaneously assemble. Hence N-silylamines are predicted to form useful, externally controllable molecular junctions. © 2009 American Chemical Society.
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