Multiple Scale Theoretical Insights on the Switching Behavior of Chemisorbed Azobenzene
Date
2013-09-26
Authors
Chapman, Christopher Rodney Leon
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Abstract
Azobenzene derivatives have been shown to act as a molecular switch when ex-
posed to an applied electric field. Many applications require the switching molecule
to be adsorbed on a surface. The behavior of chemisorbed N-(2-mercaptoethyl)-4-
phenylazobenzamide on a Au(111) surface has been investigated using a mean-field
theoretical approach for azobenzene in alkylthiol monolayers and density functional
theory calculations at the zero-density limit. Azobenzene switching in monolayers
was found to be dependent on surface coverage, as well as the strength and polarity
of an electric field. In the zero-density regime, azobenzene derivatives adopted paral-
lel and upright geometries for both trans and cis isomers. Charged states for upright,
adsorbed structures were also analyzed and were found to lower the isomerization
energy barrier.
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Keywords
Azobenzene, derivates, switching