Regensburg 2019 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 33: Solid-Liquid Interfaces III
O 33.7: Vortrag
Dienstag, 2. April 2019, 15:30–15:45, H10
Semiconductor/water interfaces: ab initio molecular dynamics at constant electrode potential and spectroscopic signatures — •Stefan Wippermann1, Lei Yang2, Fang Niu1, Marc Pander1, Andreas Erbe3, Mira Todorova1, and Jörg Neugebauer1 — 1Max-Planck-Institut für Eisenforschung, Germany — 2Kanazawa University, Japan — 3NTNU Trondheim, Norway
Despite the importance of understanding the structural and bonding properties of solid-liquid interfaces for a wide range of (photo-)electrochemical applications, there are presently no experimental techniques available to directly probe the microscopic structure of solid-liquid interfaces. To develop robust strategies to interpret experiments and validate theory, we carried out attenuated total internal reflection (ATR-IR) spectroscopy measurements and ab initio molecular dynamics (AIMD) calculations for interfaces between liquid water and well-controlled prototypical semiconductor substrates. The calculations are performed at constant electrode potential, based on the approach recently suggested by S. Surendralal et al. [1]. We discuss interactions between commonly used thermostats and the potentiostat, and suggest to introduce temperature-induced dipole fluctuations directly into the potentiostat scheme. This new approach has been validated by extensive benchmarks and is shown to not affect the vibrational spectra at the solid-liquid interface. Support from BMBF NanoMatFutur grant No. 13N12972 is gratefully acknowledged.
[1] S. Surendralal, M. Todorova, M. Finnis, J. Neugebauer, Phys. Rev. Lett. 120 246801 (2018)