scholarly journals Charge transfer versus molecular conductance: molecular orbital symmetry turns quantum interference rules upside down

2015 ◽  
Vol 6 (7) ◽  
pp. 4196-4206 ◽  
Author(s):  
Natalie Gorczak ◽  
Nicolas Renaud ◽  
Simge Tarkuç ◽  
Arjan J. Houtepen ◽  
Rienk Eelkema ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Molecular Orbital ◽  
Quantum Interference ◽  
Interference Effects ◽  
Orbital Symmetry ◽  
Molecular Conductance

Molecular orbital symmetry considerations can strongly affect the nature of quantum interference effects in charge transfer..

scholarly journals Evaluation of molecular orbital symmetry via oxygen-induced charge transfer quenching at a metal-organic interface

2020 ◽  
Vol 504 ◽  
pp. 144343 ◽  
Author(s):  
Iulia Cojocariu ◽  
Henning Maximilian Sturmeit ◽  
Giovanni Zamborlini ◽  
Albano Cossaro ◽  
Alberto Verdini ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Molecular Orbital ◽  
Orbital Symmetry ◽  
Metal Organic ◽  
Induced Charge

scholarly journals Controlling Quantum Interference by Regulating Charge on the Bridging N Atom of Pyrrolodipyridine Molecular Junctions

2019 ◽  
Author(s):  
Saman Naghibi ◽  
Ali K. Ismael ◽  
Andrea Vezzoli ◽  
Mohsin K. Al-Khaykanee ◽  
Xijia Zheng ◽  
...  
Keyword(s):  
Quantum Interference ◽  
Molecular Wires ◽  
Molecular Junctions ◽  
Scanning Probe ◽  
Molecular Wire ◽  
Interference Effects ◽  
Electronic Density ◽  
Molecular Conductance

<b>Control of quantum interference features</b>: molecular junctions incorporating pyrrolodipyridine-based molecular wires were fabricated by scanning probe methods. Quantum interference effects were introduced by employing <i>meta</i>-connected molecules, and modulated in magnitude by changing the substituent on the pyrrolic N. Dramatic changes in molecular conductance and DFT transport calculations demonstrate the storng effect that small changes in electronic density can have on the overall conductance of a molecular wire.

scholarly journals Controlling Quantum Interference by Regulating Charge on the Bridging N Atom of Pyrrolodipyridine Molecular Junctions

2019 ◽  
Author(s):  
Saman Naghibi ◽  
Ali K. Ismael ◽  
Andrea Vezzoli ◽  
Mohsin K. Al-Khaykanee ◽  
Xijia Zheng ◽  
...  
Keyword(s):  
Quantum Interference ◽  
Molecular Wires ◽  
Molecular Junctions ◽  
Scanning Probe ◽  
Molecular Wire ◽  
Interference Effects ◽  
Electronic Density ◽  
Molecular Conductance

<b>Control of quantum interference features</b>: molecular junctions incorporating pyrrolodipyridine-based molecular wires were fabricated by scanning probe methods. Quantum interference effects were introduced by employing <i>meta</i>-connected molecules, and modulated in magnitude by changing the substituent on the pyrrolic N. Dramatic changes in molecular conductance and DFT transport calculations demonstrate the storng effect that small changes in electronic density can have on the overall conductance of a molecular wire.

Charge Transfer Complexation Boosts Molecular Conductance Through Fermi Level Pinning

2018 ◽  
Author(s):  
Kun Wang ◽  
Andrea Vezzoli ◽  
Iain Grace ◽  
Maeve McLaughlin ◽  
Richard Nichols ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Single Molecule ◽  
Quantum Interference ◽  
Transmission Function ◽  
Scanning Tunneling ◽  
Charge Transfer Complexes ◽  
Tunneling Microscopy ◽  
Quantum Interference Effect ◽  
Single Molecule Junctions ◽  
Charge Transfer Complexation

We have used scanning tunneling microscopy to create and study single molecule junctions with thioether-terminated oligothiophene molecules. We find that the conductance of these junctions increases upon formation of charge transfer complexes of the molecules with tetracyanoethene, and that the extent of the conductance increase is greater the longer is the oligothiophene, i.e. the lower is the conductance of the uncomplexed molecule in the junction. We use non-equilibrium Green's function transport calculations to explore the reasons for this theoretically, and find that new resonances appear in the transmission function, pinned close to the Fermi energy of the contacts, as a consequence of the charge transfer interaction. This is an example of a room temperature quantum interference effect, which in this case boosts junction conductance in contrast to earlier observations of QI that result in diminished conductance.<br>

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

2019 ◽  
Author(s):  
Brandon B. Bizzarro ◽  
Colin K. Egan ◽  
Francesco Paesani
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Orbital Energy ◽  
Energy Decomposition Analysis ◽  
Interaction Energies ◽  
Many Body ◽  
Functional Theory

<div> <div> <div> <p>Interaction energies of halide-water dimers, X<sup>-</sup>(H<sub>2</sub>O), and trimers, X<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub>, with X = F, Cl, Br, and I, are investigated using various many-body models and exchange-correlation functionals selected across the hierarchy of density functional theory (DFT) approximations. Analysis of the results obtained with the many-body models demonstrates the need to capture important short-range interactions in the regime of large inter-molecular orbital overlap, such as charge transfer and charge penetration. Failure to reproduce these effects can lead to large deviations relative to reference data calculated at the coupled cluster level of theory. Decompositions of interaction energies carried out with the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA) method demonstrate that permanent and inductive electrostatic energies are accurately reproduced by all classes of XC functionals (from generalized gradient corrected (GGA) to hybrid and range-separated functionals), while significant variance is found for charge transfer energies predicted by different XC functionals. Since GGA and hybrid XC functionals predict the most and least attractive charge transfer energies, respectively, the large variance is likely due to the delocalization error. In this scenario, the hybrid XC functionals are then expected to provide the most accurate charge transfer energies. The sum of Pauli repulsion and dispersion energies are the most varied among the XC functionals, but it is found that a correspondence between the interaction energy and the ALMO EDA total frozen energy may be used to determine accurate estimates for these contributions. </p> </div> </div> </div>

Quantum interference effects in percolated metal networks

1994 ◽  
Vol 194-196 ◽  
pp. 1109-1110 ◽  
Author(s):  
M.E. Gershenson ◽  
P.M. Echternach ◽  
H.M. Bozler ◽  
A.L. Bogdanov ◽  
B. Nilsson
Keyword(s):  
Quantum Interference ◽  
Interference Effects

Quantum interference effects in quasi-two-dimensional metals

2000 ◽  
Vol 61 (11) ◽  
pp. 7770-7774 ◽  
Author(s):  
A. A. Abrikosov
Keyword(s):  
Quantum Interference ◽  
Two Dimensional ◽  
Interference Effects
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