2024
DOI: 10.1002/adfm.202403836
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Rapid Prediction of Energy Level Alignment and Conductance of Single‐Molecule Junctions Through Intramolecular Dipole Moment

Yirong Zhang,
Sha Yang,
Yang Yang
et al.

Abstract: How substituents affect the conductance of single‐molecule junctions has been a subject of ongoing debate. Here, a comparative study on the transport properties across a broader range of experimentally proposed and representative π‐conjugated molecular systems, each characterized by prototypical backbone motifs with distinct terminal groups and featuring a range of substituents is conducted. Employing the non‐equilibrium Green's function method within density functional theory, this investigation reveals a sig… Show more

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“…It basically consists of the evaluation of the dipole moment from the valence electron density distribution and the nuclei positions, in the analysis of the differential charge density, and for ionic nanostructures, in the calculation of the displacements of positive and negative ions of the nanotube upon encapsulation of a small molecule. It is well-known that dipole moments of molecules and isolated system, and electron density distributions are efficiently and accurately evaluated by DFT (see, for instance, refs and ). The electronic dipole moment of the systems is computed as where − e is the electron charge, n ( r ) the electronic number density, and Z i and R i are the valence and spatial coordinate of the i th ion of the system, respectively.…”
Section: Methodsmentioning
confidence: 99%
“…It basically consists of the evaluation of the dipole moment from the valence electron density distribution and the nuclei positions, in the analysis of the differential charge density, and for ionic nanostructures, in the calculation of the displacements of positive and negative ions of the nanotube upon encapsulation of a small molecule. It is well-known that dipole moments of molecules and isolated system, and electron density distributions are efficiently and accurately evaluated by DFT (see, for instance, refs and ). The electronic dipole moment of the systems is computed as where − e is the electron charge, n ( r ) the electronic number density, and Z i and R i are the valence and spatial coordinate of the i th ion of the system, respectively.…”
Section: Methodsmentioning
confidence: 99%