Results 21 to 30 of about 345,214 (267)
Constrained DFT for Molecular Junctions
Nanomaterials, 2022 We have explored the use of constrained density functional theory (cDFT) for molecular junctions based on benzenediamine. By elongating the junction, we observe that the energy gap between the ionization potential and the electronic affinity increases with the stretching distance.
Linda Angela Zotti +3 more
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Controlled Stability of Molecular Junctions [PDF]
Angewandte Chemie, 2009 Influence of interfaces on thiol-terminated molecular wires consisting of three phenyl (P3) or three thiophene (T3) rings was monitored by a new statistical approach based on mechanical controllable break junction technique (see SEM image of the junction and schematic of molecular arrangement).
Dulić, D. +5 more
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Adsorbate-driven cooling of carbene-based molecular junctions
Beilstein Journal of Nanotechnology, 2017 We study the role of an NH2 adsorbate on the current-induced heating and cooling of a neighboring carbene-based molecular circuit. We use first-principles methods of inelastic tunneling transport based on density functional theory and non-equilibrium ...
Giuseppe Foti, Héctor Vázquez
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Electronic conduction during the formation stages of a single-molecule junction
Beilstein Journal of Nanotechnology, 2018 Single-molecule junctions are versatile test beds for electronic transport at the atomic scale. However, not much is known about the early formation steps of such junctions.
Atindra Nath Pal +3 more
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Quantum Interference Supernodes, Thermoelectric Enhancement, and the Role of Dephasing
EntropyQuantum interference can strongly enhance thermoelectric response, with higher-order “supernodes” predicted to yield scalable gains in thermopower and efficiency.
Justin P. Bergfield
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Beilstein Journal of Nanotechnology, 2017 Diarylethene-derived molecules alter their electronic structure upon transformation between the open and closed forms of the diarylethene core, when exposed to ultraviolet (UV) or visible light.
Youngsang Kim +5 more
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Nonthermal vibrations in biased molecular junctions [PDF]
Physical Review E, 2020 We study vibrational statistics in current-carrying model molecular junctions using master equation approach. Especially, we concentrate on the validity of using an effective temperature $T_{\rm eff}$ to characterize the nonequilibrium steady state of a vibrational mode.
Tao Wang, Lei-Lei Nian, Jing-Tao Lü
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Molecular ensemble junctions with inter-molecular quantum interference
Nature Communications, 2022 AbstractWe report of a high yield method to form nanopore molecular ensembles junctions containing ~40,000 molecules, in which the semimetal bismuth (Bi) is a top contact. Conductance histograms of these junctions are double-peaked (bi-modal), a behavior that is typical for single molecule junctions but not expected for junctions with thousands of ...
Ping’an Li, Yoram Selzer
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Exploring Aromaticity Effects on Electronic Transport in Cyclo[n]carbon Single-Molecule Junctions
MoleculesCyclo[n]carbon (Cn) is one member of the all-carbon allotrope family with potential applications in next-generation electronic devices. By employing first-principles quantum transport calculations, we have investigated the electronic transport properties
Peiqi Yang +6 more
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Measuring Single-Molecule Conductance at An Ultra-Low Molecular Concentration in Vacuum
Micromachines, 2018 We report on systematic investigation of single-molecule detection mechanisms in break junction experiments in vacuum. We found molecular feature in the conductance traces at an extremely low concentration of molecules of 10 nM.
Bo Liu +2 more
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