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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 49: Poster Session II
CPP 49.31: Poster
Dienstag, 17. März 2020, 14:00–16:00, P1A
Adsorption of the photochromic diarylethene CMTE on a diamond surface — •Fabian Bauch1, Chuan-Ding Dong1, Christian Wiebeler2, Cedrik Meier1, and Stefan Schumacher1 — 1Department Physik, Universität Paderborn, Deutschland. — 2Institut für Analytische Chemie, Universität Leipzig, Deutschland.
Photochromic materials bear great potential for electronic devices such as optical switches and optical memories due to their reversible photoisomerization mechanism [1]. The photochromic cis-1,2-dicyano-1,2-bis(2,4,5trimethyl-3- thienyl)ethene (CMTE) exhibits particularly high fatigue resistance and thermal stability [2]. In particular, the CMTE undergoes a pericyclic cyclization reaction upon irradiation with UV light while visible light triggers the cycloreversion reaction [2]. In realistic applications the molecular material or molecule would typically reside on or be bound to a substrate surface. To investigate the influence of such a surface on the structural and electronics properties of the molecular photoswitch, here we perform detailed density functional theory (DFT) calculations for CMTE in free gas-phase and adsorbed on different diamond surfaces saturated with hydrogen. We also calculate the optical absorption of CMTE in a single-particle approach for different molecule orientations on the surfaces. We find that the electronic and optical properties of CMTE are very similar to the gas-phase results for the case, when the molecule is only physisorbed on the surface but not chemically bound.
[1] M. Irie and M. Mohri. J. Org. Chem. 1988, 53, 4, 803-808. [2] C. Wiebeler, C. Bader. et.al. Phys.Chem.Chem.Phys., 2014, 16, 1453.