Regensburg 2016 – scientific programme
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O: Fachverband Oberflächenphysik
O 96: Structure of Solid/Liquid Interfaces II
O 96.4: Talk
Friday, March 11, 2016, 11:15–11:30, S052
A joint first principles and ATR-IR study of the vibrational properties of interfacial water at semiconductor-water solid-liquid interfaces — •Lei Yang1, Stefanie Tecklenburg1, Fang Niu1, Andreas Erbe1, Stefan Wippermann1, Francois Gygi2, and Giulia Galli3 — 1Max-Planck-Institut für Eisenforschung — 2University of California, Davis — 3University of Chicago
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. We carried out joint ATR-IR spectroscopy measurements and ab initio molecular dynamics simulations of the vibrational properties of interfaces between liquid water and prototypical semiconductor substrates. In particular, the Ge(100)/H2O interface is shown to feature a reversible bias potential dependent surface phase transition. Our study highlights the key role of coupled theory-experimental investigations on well controlled and characterized interfaces, in order to develop robust strategies to interpret experiments and validate theory. The authors wish to thank T. A. Pham for helpful discussions. G. G. and F. G. acknowledge DOE-BES Grant No. DE-SS0008939.