Effects of substituents on molecular devices |
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| Authors: | Roberto M Tovar Kyle P Johnson Keith Ashline Jorge M Seminario |
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| Institution: | 1. Department of Chemical Engineering, Texas A&M University, College Station, TX;2. Department of Electrical and Computer Engineering, Texas A&M University, College Station, TX |
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| Abstract: | 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 |
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| Keywords: | molecular electronics nanotechnology alkanes alkenes alkynes OPE DFT Green's functions |
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