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Modeling the Electrostatic Potential Spatial Profile of Molecular Junctions
Author(s) -
GONZALEZ CARLOS,
MUJICA VLADIMIRO,
RATNER MARK A.
Publication year - 2002
Publication title -
annals of the new york academy of sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.712
H-Index - 248
eISSN - 1749-6632
pISSN - 0077-8923
DOI - 10.1111/j.1749-6632.2002.tb03031.x
Subject(s) - rectification , poisson's equation , poisson distribution , electrostatics , electric potential , chemistry , molecular model , voltage , molecular physics , chemical physics , physics , quantum mechanics , mathematics , stereochemistry , statistics
A bstract : 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.