Multiple Scale Theoretical Insights on the Switching Behavior of Chemisorbed Azobenzene
| dc.contributor.author | Chapman, Christopher Rodney Leon | |
| dc.contributor.supervisor | Paci, Irina | |
| dc.date.accessioned | 2013-09-26T20:28:34Z | |
| dc.date.available | 2013-09-26T20:28:34Z | |
| dc.date.copyright | 2011 | en_US |
| dc.date.issued | 2013-09-26 | |
| dc.degree.department | Dept. of Chemistry | en_US |
| dc.degree.level | Master of Science M.Sc. | en_US |
| dc.description.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. | en_US |
| dc.description.proquestcode | 0485 | en_US |
| dc.description.scholarlevel | Graduate | en_US |
| dc.identifier.uri | http://hdl.handle.net/1828/4953 | |
| dc.language | English | eng |
| dc.language.iso | en | en_US |
| dc.rights.temp | Available to the World Wide Web | en_US |
| dc.subject | Azobenzene | en_US |
| dc.subject | derivates | en_US |
| dc.subject | switching | en_US |
| dc.title | Multiple Scale Theoretical Insights on the Switching Behavior of Chemisorbed Azobenzene | en_US |
| dc.type | Thesis | en_US |