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Current density analysis of electron transport through molecular wires in open quantum systems
Author(s) -
Nozaki Daijiro,
Schmidt Wolf Gero
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24812
Subject(s) - molecular wire , non equilibrium thermodynamics , conductance , chemistry , formalism (music) , molecular electronics , current (fluid) , electron transport chain , density functional theory , condensed matter physics , chemical physics , computational chemistry , molecule , physics , quantum mechanics , thermodynamics , art , musical , biochemistry , organic chemistry , visual arts
The current density in molecular wires connected to contacts is investigated within the nonequilibrium Green's function formalism combined with the Landauer approach. Energy‐dependent and total current density through a series of molecular junctions are calculated in real space representation. A rich variety of current patterns including pronounced ring currents (“vortices”) are found even in the defect‐free minimal building blocks of molecular devices. The influences of contact positions, functional groups as well as atomic defects on the transport properties are examined systematically for prototypical ortho‐, meta‐, and para‐substituted benzenes as well as heteroaromatic systems. It is found that substitutional functional groups mainly shift the molecular levels and retain characteristic transport channels, while a significant change of electronic pathways and conductance is induced by hetero‐aromaticity. The current distribution is used to calculate the static magnetic field distribution in the carbon‐based conductors. © 2017 Wiley Periodicals, Inc.