Multiple Scale Theoretical Insights on the Switching Behavior of Chemisorbed Azobenzene

dc.contributor.authorChapman, Christopher Rodney Leon
dc.contributor.supervisorPaci, Irina
dc.date.accessioned2013-09-26T20:28:34Z
dc.date.available2013-09-26T20:28:34Z
dc.date.copyright2011en_US
dc.date.issued2013-09-26
dc.degree.departmentDept. of Chemistryen_US
dc.degree.levelMaster of Science M.Sc.en_US
dc.description.abstractAzobenzene 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.en_US
dc.description.proquestcode0485en_US
dc.description.scholarlevelGraduateen_US
dc.identifier.urihttp://hdl.handle.net/1828/4953
dc.languageEnglisheng
dc.language.isoenen_US
dc.rights.tempAvailable to the World Wide Weben_US
dc.subjectAzobenzeneen_US
dc.subjectderivatesen_US
dc.subjectswitchingen_US
dc.titleMultiple Scale Theoretical Insights on the Switching Behavior of Chemisorbed Azobenzeneen_US
dc.typeThesisen_US

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