Stochastic modulation in molecular electronic transport junctions: Molecular dynamics coupled with charge transport calculations

David Q. Andrews, Richard P. Van Duyne, Mark A Ratner

Research output: Contribution to journalArticle

75 Citations (Scopus)

Abstract

The experimental variation in conductance that can be expected through dynamically evolving Au-molecule-Au junctions is approximated using molecular dynamics to model thermal fluctuations and a nonequilibrium Green's function code (Hückel-IV 2.0) to calculate the charge transport. This generates a statistical set of conductance data that can be used to compare directly with experimental results. Experimental measurements on Au-single molecule junctions show a large variation in conductance values between different identically prepared junctions. Our computational results indicate that the Au-Au and the Au-molecule fluctuations provide extensive geometric freedom and an associated broad distribution in calculated conductance values. Our results show agreement with experimental measurements of the low bias voltage conductance and conductance distribution for both thiol-Au and amine-Au linker structures. 1-3

Original languageEnglish
Pages (from-to)1120-1126
Number of pages7
JournalNano Letters
Volume8
Issue number4
DOIs
Publication statusPublished - Apr 2008

Fingerprint

Molecular electronics
molecular electronics
Molecular dynamics
Charge transfer
Modulation
molecular dynamics
modulation
Molecules
Bias voltage
Sulfhydryl Compounds
Green's function
Amines
molecules
thiols
amines
Green's functions
electric potential

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Mechanical Engineering

Cite this

Stochastic modulation in molecular electronic transport junctions : Molecular dynamics coupled with charge transport calculations. / Andrews, David Q.; Van Duyne, Richard P.; Ratner, Mark A.

In: Nano Letters, Vol. 8, No. 4, 04.2008, p. 1120-1126.

Research output: Contribution to journalArticle

@article{4ec530dc80694d7c8f1476d748e64750,
title = "Stochastic modulation in molecular electronic transport junctions: Molecular dynamics coupled with charge transport calculations",
abstract = "The experimental variation in conductance that can be expected through dynamically evolving Au-molecule-Au junctions is approximated using molecular dynamics to model thermal fluctuations and a nonequilibrium Green's function code (H{\"u}ckel-IV 2.0) to calculate the charge transport. This generates a statistical set of conductance data that can be used to compare directly with experimental results. Experimental measurements on Au-single molecule junctions show a large variation in conductance values between different identically prepared junctions. Our computational results indicate that the Au-Au and the Au-molecule fluctuations provide extensive geometric freedom and an associated broad distribution in calculated conductance values. Our results show agreement with experimental measurements of the low bias voltage conductance and conductance distribution for both thiol-Au and amine-Au linker structures. 1-3",
author = "Andrews, {David Q.} and {Van Duyne}, {Richard P.} and Ratner, {Mark A}",
year = "2008",
month = "4",
doi = "10.1021/nl073265l",
language = "English",
volume = "8",
pages = "1120--1126",
journal = "Nano Letters",
issn = "1530-6984",
publisher = "American Chemical Society",
number = "4",

}

TY - JOUR

T1 - Stochastic modulation in molecular electronic transport junctions

T2 - Molecular dynamics coupled with charge transport calculations

AU - Andrews, David Q.

AU - Van Duyne, Richard P.

AU - Ratner, Mark A

PY - 2008/4

Y1 - 2008/4

N2 - The experimental variation in conductance that can be expected through dynamically evolving Au-molecule-Au junctions is approximated using molecular dynamics to model thermal fluctuations and a nonequilibrium Green's function code (Hückel-IV 2.0) to calculate the charge transport. This generates a statistical set of conductance data that can be used to compare directly with experimental results. Experimental measurements on Au-single molecule junctions show a large variation in conductance values between different identically prepared junctions. Our computational results indicate that the Au-Au and the Au-molecule fluctuations provide extensive geometric freedom and an associated broad distribution in calculated conductance values. Our results show agreement with experimental measurements of the low bias voltage conductance and conductance distribution for both thiol-Au and amine-Au linker structures. 1-3

AB - The experimental variation in conductance that can be expected through dynamically evolving Au-molecule-Au junctions is approximated using molecular dynamics to model thermal fluctuations and a nonequilibrium Green's function code (Hückel-IV 2.0) to calculate the charge transport. This generates a statistical set of conductance data that can be used to compare directly with experimental results. Experimental measurements on Au-single molecule junctions show a large variation in conductance values between different identically prepared junctions. Our computational results indicate that the Au-Au and the Au-molecule fluctuations provide extensive geometric freedom and an associated broad distribution in calculated conductance values. Our results show agreement with experimental measurements of the low bias voltage conductance and conductance distribution for both thiol-Au and amine-Au linker structures. 1-3

UR - http://www.scopus.com/inward/record.url?scp=51349124603&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=51349124603&partnerID=8YFLogxK

U2 - 10.1021/nl073265l

DO - 10.1021/nl073265l

M3 - Article

C2 - 18351748

AN - SCOPUS:51349124603

VL - 8

SP - 1120

EP - 1126

JO - Nano Letters

JF - Nano Letters

SN - 1530-6984

IS - 4

ER -