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O: Fachverband Oberflächenphysik
O 7: Focus Session: Functional Molecules at Surfaces I
O 7.7: Vortrag
Montag, 16. März 2020, 12:15–12:30, TRE Ma
Free energy QM/MM simulations of on-surface reaction pathways. — •Aurelio Gallardo1,2, Adam Matěj1, Jesús Mendieta-Moreno1, and Pavel Jelínek1,2 — 1IOP of the Czech Academy of Sciences, Prague, Czech Republic — 2RCPTM, Olomouc, Czech Republic
On-surface chemistry represents a fast-growing field allowing to synthetize molecular structures not available by traditional wet chemistry. In combination with high-resolution scanning probe technique providing the unprecedented spatial resolution, individual products of reactions can be precisely identified. Nevertheless, a deep understanding of the reaction mechanism under the conditions imposed by the substrate remains unknown.
Widely adopted energy reaction path techniques will only describe the potential energy landscape at zero Kelvin, while the free energy landscape at given temperature enables a more appropriated description of the reaction. Such simulations including temperature effect include the effect of entropy, vibrations modes, concerted motion, etc. Consequently, such simulations avoid local minima and allows to explore different states, revealing lower energy pathways.
We will present QM/MM simulations of strain-induced isomerization in one-dimensional metal-organic chains on Cu(111) surface [1] and pp π-conjugated polymers on Au(111) surface. The simulation demonstrates the importance of the temperature effect on proper description of the reaction mechanism.
[1] M. Telychko et al., Angew. Chem 2019, 58