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- W2971590430 abstract "Charge transport occurs in a range of biomolecular systems, whose structures have covalent and noncovalent bonds. Understanding from these systems have yet to translate into molecular junction devices. We design junctions which have hydrogen-bonds between the edges of a series of prototype noncovalent nanobelts (NCNs) and vary the number of donor-acceptors to study their electrical properties. From frontier molecular orbitals (FMOs) and projected density of state (DOS) calculations, we found these NCN dimer junctions to have low HOMO-LUMO gaps and states at the Fermi level, suggesting these are metallic-like systems. Their conductance properties were studied with nonequilibrium Green's functions density functional theory (NEGF-DFT) and was found to decrease with cooperative H-bonding, that is, the conductance decreased as the alternating donor-acceptors around the nanobelts attenuates to a uniform distribution in the H-bonding arrays. The latter gave the highest conductance of 51.3 × 10-6 S and the Seebeck coefficient showed n-type (-36 to -39 μV K-1) behavior, while the lower conductors with alternating H-bonds are p-type (49.7 to 204 μV K-1). In addition, the NCNs have appreciable binding energies (19.8 to 46.1 kcal mol-1), implying they could form self-assembled monolayer (SAM) heterojunctions leading to a polymeric network for long-range charge transport." @default.
- W2971590430 created "2019-09-12" @default.
- W2971590430 creator A5026490818 @default.
- W2971590430 creator A5055167268 @default.
- W2971590430 creator A5057889581 @default.
- W2971590430 creator A5064735594 @default.
- W2971590430 date "2019-09-05" @default.
- W2971590430 modified "2023-10-16" @default.
- W2971590430 title "Molecular Junctions Inspired by Nature: Electrical Conduction through Noncovalent Nanobelts" @default.
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- W2971590430 doi "https://doi.org/10.1021/acs.jpcb.9b06255" @default.
- W2971590430 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31525929" @default.
- W2971590430 hasPublicationYear "2019" @default.
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