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Effects of substituents on molecular devices
Author(s) -
Tovar Roberto M.,
Johnson Kyle P.,
Ashline Keith,
Seminario Jorge M.
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21664
Subject(s) - chemistry , ab initio , density functional theory , computational chemistry , sulfur , quantum chemistry , molecule , electrode , current (fluid) , ab initio quantum chemistry methods , chemical physics , nanotechnology , electrochemistry , organic chemistry , materials science , thermodynamics , physics
The current–voltage characteristics of small aliphatic chains of alkanes, alkenes, alkynes, and oligophenylene‐ethylenes, with and without substituents and terminated in sulfur attached nanosized gold electrodes are determined using ab initio procedures for discrete and extended systems in a density functional theory‐Green function's approach where most of the chemistry is considered. It is found that the current–voltage characteristics of small molecules can be tailored by the addition of substituents. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008