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Self‐assembled monolayer devices can exhibit drastically different charge‐transport characteristics and thermoelectric properties despite being composed of isomeric molecules with essentially identical frontier‐orbital energies. This is rationalized by the cooperative electrostatic action of local intramolecular dipoles in otherwise nonpolar species, thus revealing new challenges but also new opportunities...
We present an extensive theoretical study of a self-assembled monolayer of a prototype π-conjugated thiol on Au(111). A series of experimentally accessible quantities are calculated and compared to available experimental data. After assessing the methodology and re-evaluating experimental data in the light of our theoretical results, we focus on the interfacial phenomena determining the modification...
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