2023
DOI: 10.1039/d3nr00505d
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Decoding the mechanical conductance switching behaviors of dipyridyl molecular junctions

Abstract: The dipyridyl molecular junctions often show intriguing conductance switching behaviors with mechanical modulations, but the mechanisms are still not completely revealed. By applying ab initio-based adiabatic simulation method, the configuration...

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Cited by 6 publications
(1 citation statement)
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“…The most stable configuration of the 4,4′-BPY adsorbed on the Au(111) surface is that the N atom is located at the top of the Au atom, which is in agreement with the previous studies. 41 , 42 Based on this, the energy of different angles has been considered while the molecule is adsorbed on the top of the Au(111) surface ( Figure S20 ). The results indicated that there are three obvious energy valleys corresponding angles are about 38°, 62°, and 82° (see Figure 4 A), respectively (the angle is defined as between the line between two nitrogen atoms and the Au(111) surface).…”
Section: Resultsmentioning
confidence: 99%
“…The most stable configuration of the 4,4′-BPY adsorbed on the Au(111) surface is that the N atom is located at the top of the Au atom, which is in agreement with the previous studies. 41 , 42 Based on this, the energy of different angles has been considered while the molecule is adsorbed on the top of the Au(111) surface ( Figure S20 ). The results indicated that there are three obvious energy valleys corresponding angles are about 38°, 62°, and 82° (see Figure 4 A), respectively (the angle is defined as between the line between two nitrogen atoms and the Au(111) surface).…”
Section: Resultsmentioning
confidence: 99%