On simulation of local fluxes in molecular junctions

Cabra, Gabriel; Jensen, Anders; Galperin, Michael

doi:10.1063/1.5029252

Title: On simulation of local fluxes in molecular junctions

Abstract

We present a pedagogical review of the current density simulation in molecular junction models indicating its advantages and deficiencies in analysis of local junction transport characteristics. In particular, we argue that current density is a universal tool which provides more information than traditionally simulated bond currents, especially when discussing inelastic processes. However, current density simulations are sensitive to the choice of basis and electronic structure method. We note that while discussing the local current conservation in junctions, one has to account for the source term caused by the open character of the system and intra-molecular interactions. Our considerations are illustrated with numerical simulations of a benzenedithiol molecular junction.

Authors:

Cabra, Gabriel ^[1];

^[2];

^[1]

Univ. of California, San Diego, CA (United States). Dept. of Chemistry and Biochemistry
Univ. of Copenhagen (Denmark). Dept. of Chemistry

Publication Date:: 2018-05-28

Research Org.:: Univ. of California, San Diego, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1507142

Alternate Identifier(s):: OSTI ID: 1438285

Grant/Contract Number:: SC0018201

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 148; Journal Issue: 20; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; benzenedithiol molecular junction; local fluxes; non equilibrium Green functions

Citation Formats


                    Cabra, Gabriel, Jensen, Anders, and Galperin, Michael. On simulation of local fluxes in molecular junctions.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5029252.

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                    Cabra, Gabriel, Jensen, Anders, & Galperin, Michael. On simulation of local fluxes in molecular junctions.  United States.  https://doi.org/10.1063/1.5029252

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                    Cabra, Gabriel, Jensen, Anders, and Galperin, Michael. Mon .  
"On simulation of local fluxes in molecular junctions".  United States.  https://doi.org/10.1063/1.5029252.  https://www.osti.gov/servlets/purl/1507142.

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@article{osti_1507142,

  title        = {On simulation of local fluxes in molecular junctions},

  author       = {Cabra, Gabriel and Jensen, Anders and Galperin, Michael},

  abstractNote = {We present a pedagogical review of the current density simulation in molecular junction models indicating its advantages and deficiencies in analysis of local junction transport characteristics. In particular, we argue that current density is a universal tool which provides more information than traditionally simulated bond currents, especially when discussing inelastic processes. However, current density simulations are sensitive to the choice of basis and electronic structure method. We note that while discussing the local current conservation in junctions, one has to account for the source term caused by the open character of the system and intra-molecular interactions. Our considerations are illustrated with numerical simulations of a benzenedithiol molecular junction.},

  doi          = {10.1063/1.5029252},

  journal      = {Journal of Chemical Physics},

  number       = 20,

  volume       = 148,

  place        = {United States},

  year         = {2018},

  month        = {5}

}

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https://doi.org/10.1063/1.5029252

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Cited by: 15 works

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FIG. 1: Sketch of molecular junction.

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Works referencing / citing this record:

Helical orbitals and circular currents in linear carbon wires
journal, January 2019

Garner, Marc H.; Jensen, Anders; Hyllested, Louise O. H.
Chemical Science, Vol. 10, Issue 17
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Charge nonconservation of molecular devices in the presence of a nonlocal potential
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Physical Review B, Vol. 100, Issue 12
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Current Correlations in a Quantum Dot Ring: A Role of Quantum Interference
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Bułka, Bogdan R.; Łuczak, Jakub
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Helical orbitals and circular currents in linear carbon wires
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Similar Records

Title: On simulation of local fluxes in molecular junctions

Abstract

Citation Formats

Figures / Tables:

Correction to “Gate-Induced Intramolecular Charge Transfer in a Tunnel Junction: A Nonequilibrium Analysis” journal, August 2013

Local Heating in Metal−Molecule−Metal Junctions journal, October 2008

Ab Initio Analysis of Electron-Phonon Coupling in Molecular Devices journal, September 2005

First-principles calculation of current density in molecular devices journal, September 2011

Detection of heating in current-carrying molecular junctions by Raman scattering journal, October 2008

Local Current Density Calculations for Molecular Films from Ab Initio journal, October 2015

Definition of current density in the presence of a non-local potential journal, March 2008

Circular Currents in Molecular Wires journal, August 2010

Uniqueness of conserved currents in quantum mechanics journal, October 2003

Vortex structure of the tunneling flow in long-range electron transfer reactions journal, May 1999

Visualizing coherent intermolecular dipole–dipole coupling in real space journal, March 2016

Thermoelectric Effects in Nanoscale Junctions journal, January 2009

Tunneling currents in electron transfer reactions in proteins journal, June 1996

Colloquium : Heat flow and thermoelectricity in atomic and molecular junctions journal, March 2011

Vibrational and electronic heating in nanoscale junctions journal, December 2010

A simple molecular orbital treatment of current distributions in quantum transport through molecular junctions journal, November 2017

Optical spectroscopy of molecular junctions: Nonequilibrium Green’s functions perspective journal, May 2016

Controlling local currents in molecular junctions journal, September 2016

Ab initio spin-flip conductance of hydrogenated graphene nanoribbons: Spin-orbit interaction and scattering with local impurity spins journal, July 2015

Measurement of Current-Induced Local Heating in a Single Molecule Junction journal, June 2006

Interatomic inelastic current journal, March 2017

Real-space imaging of molecular structure and chemical bonding by single-molecule inelastic tunneling probe journal, May 2014

Molecular rectifiers journal, November 1974

Current density analysis of electron transport through molecular wires in open quantum systems journal, May 2017

Current Patterns and Orbital Magnetism in Mesoscopic dc Transport journal, September 2014

Local field effects in current transport through molecular electronic devices: Current density profiles and local nonequilibrium electron distributions journal, August 2004

Local ionic and electron heating in single-molecule junctions journal, October 2007

Tight-binding simulation of current-carrying nanostructures journal, March 2002

Electron transport in molecular junctions journal, December 2006

Real-Space Identification of Intermolecular Bonding with Atomic Force Microscopy journal, September 2013

Gate-Induced Intramolecular Charge Transfer in a Tunnel Junction: A Nonequilibrium Analysis journal, May 2013

Inelastic electron tunneling spectroscopy in molecular junctions: Peaks and dips journal, December 2004

Exploring local currents in molecular junctions journal, February 2010

Spin inelastic currents in molecular ring junctions journal, July 2012

Many-Particle Physics journal, March 1982

Ab initio spin-flip conductance of hydrogenated graphene nanoribbons: spin- orbit interaction and scattering with local impurity sites text, January 2015

Current Patterns and Orbital Magnetism in Mesoscopic dc Transport text, January 2014

Ab initio spin-flip conductance of hydrogenated graphene nanoribbons: Spin-orbit interaction and scattering with local impurity spins text, January 2015

Optical spectroscopy of molecular junctions: Nonequilibrium Green's functions perspective text, January 2016

Local-field effects in current transport through molecular electronic devices: Current density profiles and local non-equilibrium electron distributions text, January 2004

Helical orbitals and circular currents in linear carbon wires journal, January 2019

Charge nonconservation of molecular devices in the presence of a nonlocal potential journal, September 2019

Generalized input-output method to quantum transport junctions. I. General formulation journal, April 2020

Local-noise spectroscopy for nonequilibrium systems journal, December 2018

Current Correlations in a Quantum Dot Ring: A Role of Quantum Interference journal, May 2019

Helical orbitals and circular currents in linear carbon wires journal, January 2019

Correction to “Gate-Induced Intramolecular Charge Transfer in a Tunnel Junction: A Nonequilibrium Analysis”
journal, August 2013

Local Heating in Metal−Molecule−Metal Junctions
journal, October 2008

Ab Initio Analysis of Electron-Phonon Coupling in Molecular Devices
journal, September 2005

First-principles calculation of current density in molecular devices
journal, September 2011

Detection of heating in current-carrying molecular junctions by Raman scattering
journal, October 2008

Local Current Density Calculations for Molecular Films from Ab Initio
journal, October 2015

Definition of current density in the presence of a non-local potential
journal, March 2008

Circular Currents in Molecular Wires
journal, August 2010

Uniqueness of conserved currents in quantum mechanics
journal, October 2003

Vortex structure of the tunneling flow in long-range electron transfer reactions
journal, May 1999

Visualizing coherent intermolecular dipole–dipole coupling in real space
journal, March 2016

Thermoelectric Effects in Nanoscale Junctions
journal, January 2009

Tunneling currents in electron transfer reactions in proteins
journal, June 1996

Colloquium : Heat flow and thermoelectricity in atomic and molecular junctions
journal, March 2011

Vibrational and electronic heating in nanoscale junctions
journal, December 2010

A simple molecular orbital treatment of current distributions in quantum transport through molecular junctions
journal, November 2017

Optical spectroscopy of molecular junctions: Nonequilibrium Green’s functions perspective
journal, May 2016

Controlling local currents in molecular junctions
journal, September 2016

Ab initio spin-flip conductance of hydrogenated graphene nanoribbons: Spin-orbit interaction and scattering with local impurity spins
journal, July 2015

Measurement of Current-Induced Local Heating in a Single Molecule Junction
journal, June 2006

Interatomic inelastic current
journal, March 2017

Real-space imaging of molecular structure and chemical bonding by single-molecule inelastic tunneling probe
journal, May 2014

Molecular rectifiers
journal, November 1974

Current density analysis of electron transport through molecular wires in open quantum systems
journal, May 2017

Current Patterns and Orbital Magnetism in Mesoscopic dc Transport
journal, September 2014

Local field effects in current transport through molecular electronic devices: Current density profiles and local nonequilibrium electron distributions
journal, August 2004

Local ionic and electron heating in single-molecule junctions
journal, October 2007

Tight-binding simulation of current-carrying nanostructures
journal, March 2002

Electron transport in molecular junctions
journal, December 2006

Real-Space Identification of Intermolecular Bonding with Atomic Force Microscopy
journal, September 2013

Gate-Induced Intramolecular Charge Transfer in a Tunnel Junction: A Nonequilibrium Analysis
journal, May 2013

Inelastic electron tunneling spectroscopy in molecular junctions: Peaks and dips
journal, December 2004

Exploring local currents in molecular junctions
journal, February 2010

Spin inelastic currents in molecular ring junctions
journal, July 2012

Many-Particle Physics
journal, March 1982

Ab initio spin-flip conductance of hydrogenated graphene nanoribbons: spin- orbit interaction and scattering with local impurity sites
text, January 2015

Current Patterns and Orbital Magnetism in Mesoscopic dc Transport
text, January 2014

Ab initio spin-flip conductance of hydrogenated graphene nanoribbons: Spin-orbit interaction and scattering with local impurity spins
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Optical spectroscopy of molecular junctions: Nonequilibrium Green's functions perspective
text, January 2016

Local-field effects in current transport through molecular electronic devices: Current density profiles and local non-equilibrium electron distributions
text, January 2004

Helical orbitals and circular currents in linear carbon wires
journal, January 2019

Charge nonconservation of molecular devices in the presence of a nonlocal potential
journal, September 2019

Generalized input-output method to quantum transport junctions. I. General formulation
journal, April 2020

Local-noise spectroscopy for nonequilibrium systems
journal, December 2018

Current Correlations in a Quantum Dot Ring: A Role of Quantum Interference
journal, May 2019

Helical orbitals and circular currents in linear carbon wires
journal, January 2019