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• W2017441618 endingPage "20462" @default.
• W2017441618 startingPage "20458" @default.
• W2017441618 abstract "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." @default.
• W2017441618 created "2016-06-24" @default.
• W2017441618 creator A5031246171 @default.
• W2017441618 creator A5048043382 @default.
• W2017441618 creator A5079865740 @default.
• W2017441618 date "2009-11-03" @default.
• W2017441618 modified "2023-10-07" @default.
• W2017441618 title "<i>N</i>-Silylamine Junctions for Molecular Wires to Gold: The Effect of Binding Atom Hybridization on the Electronic Transmission" @default.
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• W2017441618 doi "https://doi.org/10.1021/jp9054457" @default.
• W2017441618 hasPublicationYear "2009" @default.
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