Berlin 2015 – scientific programme
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O: Fachverband Oberflächenphysik
O 89: Inorganic/Organic Interfaces: Molecular Switches
O 89.5: Talk
Thursday, March 19, 2015, 16:00–16:15, MA 043
Applications of the non-adiabatic molecular dynamics to diarylethene molecule: based light-induced switches — •Vladimir Zobac1, Prokop Hapala1, Enrique Abad2, Jose Ortega2, James Lewis3, and Pavel Jelinek1 — 1Institute of Physic, Academy of Sciences of the Czech Republic — 2Departamento de Fisica Teorica de la Materia Condensada and Condensed Matter Physics Center Universidad Autonoma de Madrid — 3Department of Physics, West Virginia University
The light-induced molecular processes are frequently studied in various experiments using. One of the most spread methodology allowing to theoretically describe the dynamics of these photochemical processes is non-adiabatic molecular dynamics (NAMD) [1]. Recently, we have implemented the calculation of the non-adiabatic coupling vector, which is the main quantity in NAMD [2]. The NAMD implementation in DFT Fireball code [3] allows to study large systems with more than 100 atoms. We will present the ring closing and opening mechanism of diarylethene based molecules. Most of the statical or dynamical studies were done for this smaller type of molecules on the different level of the accuracy [4]. All of them were performed for the gas phase of the molecule. Here we extend this simulations on the molecules embedded between the gold electrodes in comparison with gas phase simulations. [1] J. C. Tully, J. Chem. Phys. 93, 1061 (1990) [2] E. Abad, et al, J. Chem. Phys., vol. 138, p. 154106, (2013) [3] J.P. Lewis et al, Phys. Stat. Sol. B, 248, 1989 (2011) [4] B. C. Arruda, R. J. Sension, Phys. Chem. Chem. Phys., 4439-4455 (2014)