title: Ferroelectric molecular field-switch based on double proton transfer process: Static and dynamical simulations.
abstract: In this work, we present a reversible ferroelectric molecular switch controlled by an external electric field. The studied (2Z)-1-(6-((Z)-2-hydroxy-2-phenylvinyl)pyridin-3-yl)-2-(pyridin-2(1H)-ylidene)ethanone (DSA) molecule is polarized by two uniaxial intramolecular hydrogen bonds. Two protons can be transferred along hydrogen bonds upon an electric field applied along the main molecular axis. The process results in reversion of the dipole moment of the system. Static ab initio and on-the-fly dynamical simulations of the DSA molecule placed in an external electric field give insight into the mechanism of the double proton transfer (DPT) in the system and allow for estimation of the time scale of this process. The results indicate that with increasing strength of the electric field, the step-wise mechanism of DPT changes into the downhill barrierless process in which the synchronous and asynchronous DPTs compete with each other.
authors.affiliation: Institute of Physics, Polish Academy of Sciences, 02-668 Warsaw, Poland.
authors.forename: Michał F
authors.initials: MF
authors.lastname: Rode
authors.affiliation: College of Inter-Faculty Individual Studies in Mathematics and Natural Sciences, University of Warsaw, 00-927 Warsaw, Poland.
authors.forename: Joanna
authors.initials: J
authors.lastname: Jankowska
authors.affiliation: Institute of Physics, Polish Academy of Sciences, 02-668 Warsaw, Poland.
authors.forename: Andrzej L
authors.initials: AL
authors.lastname: Sobolewski