Modeling the electrostatic potential spatial profile of molecular junctions

The influence of defects and weak links

Carlos Gonzalez, Vladimiro Mujica, Mark A. Ratner

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The spatial profile of the electrostatic potential across a molecular junction is one of the single most influential factors in determining the form of intensity-voltage characteristics. We have modeled the influence of bridge electronic defects (site substitutions) and weak links (local weak bonds) on the potential profile. The potential is determined self-consistently by solving Poisson and Schrödinger equations simultaneously. We have considered the simplest model of a one-dimensional molecular wire. This system already exhibits some of the most relevant features observed in I-V curves of real chemically modified junctions, where strong asymmetries and rectification effects have been reported.

Original languageEnglish (US)
Pages (from-to)163-176
Number of pages14
JournalAnnals of the New York Academy of Sciences
Volume960
StatePublished - 2002
Externally publishedYes

Fingerprint

Static Electricity
Electrostatics
Substitution reactions
Wire
Defects
Electric potential
Modeling
Substitution
Rectification
Equations
Asymmetry

Keywords

  • Defects
  • Electrostatic potential
  • Molecular junctions
  • Weak links

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

Cite this

Modeling the electrostatic potential spatial profile of molecular junctions : The influence of defects and weak links. / Gonzalez, Carlos; Mujica, Vladimiro; Ratner, Mark A.

In: Annals of the New York Academy of Sciences, Vol. 960, 2002, p. 163-176.

Research output: Contribution to journalArticle

@article{9ec070a604324a73bb149442c0f74ebc,
title = "Modeling the electrostatic potential spatial profile of molecular junctions: The influence of defects and weak links",
abstract = "The spatial profile of the electrostatic potential across a molecular junction is one of the single most influential factors in determining the form of intensity-voltage characteristics. We have modeled the influence of bridge electronic defects (site substitutions) and weak links (local weak bonds) on the potential profile. The potential is determined self-consistently by solving Poisson and Schr{\"o}dinger equations simultaneously. We have considered the simplest model of a one-dimensional molecular wire. This system already exhibits some of the most relevant features observed in I-V curves of real chemically modified junctions, where strong asymmetries and rectification effects have been reported.",
keywords = "Defects, Electrostatic potential, Molecular junctions, Weak links",
author = "Carlos Gonzalez and Vladimiro Mujica and Ratner, {Mark A.}",
year = "2002",
language = "English (US)",
volume = "960",
pages = "163--176",
journal = "Annals of the New York Academy of Sciences",
issn = "0077-8923",
publisher = "Wiley-Blackwell",

}

TY - JOUR

T1 - Modeling the electrostatic potential spatial profile of molecular junctions

T2 - The influence of defects and weak links

AU - Gonzalez, Carlos

AU - Mujica, Vladimiro

AU - Ratner, Mark A.

PY - 2002

Y1 - 2002

N2 - The spatial profile of the electrostatic potential across a molecular junction is one of the single most influential factors in determining the form of intensity-voltage characteristics. We have modeled the influence of bridge electronic defects (site substitutions) and weak links (local weak bonds) on the potential profile. The potential is determined self-consistently by solving Poisson and Schrödinger equations simultaneously. We have considered the simplest model of a one-dimensional molecular wire. This system already exhibits some of the most relevant features observed in I-V curves of real chemically modified junctions, where strong asymmetries and rectification effects have been reported.

AB - The spatial profile of the electrostatic potential across a molecular junction is one of the single most influential factors in determining the form of intensity-voltage characteristics. We have modeled the influence of bridge electronic defects (site substitutions) and weak links (local weak bonds) on the potential profile. The potential is determined self-consistently by solving Poisson and Schrödinger equations simultaneously. We have considered the simplest model of a one-dimensional molecular wire. This system already exhibits some of the most relevant features observed in I-V curves of real chemically modified junctions, where strong asymmetries and rectification effects have been reported.

KW - Defects

KW - Electrostatic potential

KW - Molecular junctions

KW - Weak links

UR - http://www.scopus.com/inward/record.url?scp=0036242626&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0036242626&partnerID=8YFLogxK

M3 - Article

VL - 960

SP - 163

EP - 176

JO - Annals of the New York Academy of Sciences

JF - Annals of the New York Academy of Sciences

SN - 0077-8923

ER -