Characteristics simulation of single-electron transistor based on the molecule with accentuated single-atom Rh detached charge center
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Center (category theory)
Coulomb blockade
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A hole charge created in a molecule, for instance, by ionization, can migrate through the system solely driven by electron correlation. The migration of a hole charge following ionization in N-methyl acetamide (a molecular system containing a peptide bond) is investigated. The initial hole charge is localized at one specific site of the molecule. Ab initio calculations show that nearly 90% of the hole migrates to a remote site of the molecule in 4.2 fs. This migration of charge is highly efficient and ultrafast. The underlying mechanism for this migration of a hole charge is identified and compared with a simple model.
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We report on inelastic electron tunneling spectroscopy measurements carried out on single molecules incorporated into a mechanically controllable break-junction of Au and Pt electrodes at low temperature. Here we establish a correlation between the molecular conformation and conduction properties of a single-molecule junction. We demonstrate that the conductance through single molecules crucially depends on the contact material and configuration by virtue of their mechanical and electrical properties. Our findings prove that the charge transport via single molecules can be manipulated by varying both the molecular conformation (e.g., trans or gauche) and the contact material.
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The electric properties of single-molecule devices are very sensitive to details of contact formation between the molecule and the metallic electrodes.However the factors that control the electron transfer through the molecule in these devices, corresponding to slightly different molecule-metal attachments, are not well understood.In this work, we used a self-consistent molecular dynamics method to study the effect of symmetric and asymmetric contact realizations on electron transfer between two metallic electrodes through a spatially symmetric conjugated molecule.Our results showed that both symmetric and asymmetric electron transfer, with respect to voltage inversion, can be obtained with the same molecule in agreement with the experiments.Besides, a central factor determining the asymmetric electron transfer through a symmetric molecule, caused by the asymmetric contact realization, is the oscillation of the entire molecule between both electrodes and its distortion.
Realization (probability)
Molecular wire
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HOMO/LUMO
Quantum yield
Crystal (programming language)
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In this contribution we demonstrate structural control over a transport resonance in HS(CH$_{2}$)$_{n}$[1,4 - C$_{6}$H$_{4}$](CH$_{2}$)$_{n}$SH (n = 1, 3, 4, 6) metal - molecule - metal junctions, fabricated and tested using the scanning tunnelling microscopy-based $I(z)$ method. The Breit-Wigner resonance originates from one of the arene $\pi$-bonding orbitals, which sharpens and moves closer to the contact Fermi energy as $n$ increases. Varying the number of methylene groups thus leads to a very shallow decay of the conductance with the length of the molecule. We demonstrate that the electrical behaviour observed here can be straightforwardly rationalized by analyzing the effects caused by the electrostatic balance created at the metal-molecule interface. Such resonances offer future prospects in molecular electronics in terms of controlling charge transport over longer distances, and also in single molecule conductance switching if the resonances can be externally gated.
Fermi energy
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Force Field
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HOMO/LUMO
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Two identical ionization centers, one on each nitrogen atom, make N,N′-dimethylpiperazine an important model to explore how the transfer of a (partial) charge is linked to the structural deformations of the molecular skeleton. Time-resolved photoelectron spectroscopy uncovered that upon excitation to the 3p Rydberg level at 207 nm only one of the initially symmetry-equivalent nitrogen atoms acquires the charge, creating an asymmetric molecular structure with a localized charge. Rapid internal conversion to 3s leads to a multitude of conformeric structures with the charge localized on one nitrogen atom (230 fs time constant) and a rigid structure with the charge delocalized over both nitrogen atoms (480 fs time constant). Structural motions continue while the molecule samples the 3s potential energy landscape, leading to an equilibrium between charge-localized and charge-delocalized conformeric structures that is approached with a 2.65 ps time constant.
Partial charge
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Recently Smit et al. [Nature 419, 906 (2002)] have reported that a single hydrogen molecule can form a bridge between Pt electrodes, which has a conductance close to one quantum unit, carried by a single channel. We present density functional calculations explaining these experimental findings. We show that the symmetry of the molecular orbitals selects a single conduction channel. The transmission of this channel is close to unity due to a combination of the charge transfer between hydrogen and the Pt contacts and the strong hybridization between the bonding state of the molecule and the d-band of the Pt leads.
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