Dresden 2020 – scientific programme
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O: Fachverband Oberflächenphysik
O 41: Focus Session: Functional Molecules at Surfaces II
O 41.3: Talk
Tuesday, March 17, 2020, 11:15–11:30, TRE Ma
The role of double bond isomerization in the design of functioning metal-adsorbed molecular switches — •Martin Lea1, Vasilios G. Stavros1, David A. Duncan2, and Reinhard J. Maurer1 — 1Department of Chemistry, University of Warwick, Coventry, United Kingdom, CV4 7AL — 2Diamond Light Source, Didcot, United Kingdom, OX11 0DE.
Photoswitches are a class of organic molecules which have the ability to reversibly interconvert between two geometric states as a response to light absorption. Integration of such organic molecules in electronic devices requires adsorption upon a metal surface, which most often leads to the loss of switching function. In the case of the well-studied photoswitch Azobenzene, this loss of function upon surface adsorption has been previously identified computationally as a loss of bistability in the ground state, which is caused by strong coupling of the central nitrogen double bond with the metal substrate. [Angew. Chem. Int. Ed. 51, 12009 (2012)] However, it is unclear if this effect is common to all switches based on double bond isomerization or unique to the case of Azobenzene. In this study, we perform dispersion-inclusive Density Functional Theory calculations on a set of similar metal-adsorbed molecular switches which differ in the chemical composition of the photochromic moiety. By comparing the structure, stability, and electronic properties of metal-adsorbed molecular conformers, we establish mechanistic trends, which will potentially guide the design and synthesis of molecular switches in the future.