title: Switching of functionalized azobenzene suspended between gold tips by mechanochemical, photochemical, and opto-mechanical means.
abstract: Optical, purely mechanical, and combined opto-mechanical switching cycles of a molecular switch embedded in a metal junction are investigated using density functional theory and (excited state) ab initio molecular dynamics. The nanomechanical simulations are done on realistic models of gold electrode tips bridged by a single dithioazobenzene molecule. Comparison of different tip models shows that the nature of the tips affects switching processes both qualitatively and quantitatively. The study predicts that purely photochemical cis⇌trans switching cycles of suspended azobenzene bridges are mechanically hindered; combined opto-mechanical as well as purely mechanochemical forward and backward switching is, however, feasible.
authors.affiliation: Center for Computational Materials Science, Institute of Physics, Slovak Academy of Sciences, 84511 Bratislava, Slovakia.
authors.forename: Robert
authors.initials: R
authors.lastname: Turanský
authors.forename: Martin
authors.initials: M
authors.lastname: Konôpka
authors.forename: Nikos L
authors.initials: NL
authors.lastname: Doltsinis
authors.forename: Ivan
authors.initials: I
authors.lastname: Stich
authors.forename: Dominik
authors.initials: D
authors.lastname: Marx