Electronic Structure of Liquid Water and a Platinum Surface

Isaac Tamblyn

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arXiv · 1407.7881

Electronic Structure of Liquid Water and a Platinum Surface

Isaac Tamblyn

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Abstract

Many-body perturbation theory within the G$_0$W$_0$ approximation is used to determine molecular orbital level alignment at a liquid water/Pt(111) interface generated through $ab~ initio$ molecular dynamics. Molecular orbital energy levels are shown to depend both on the position of H$_2$O molecules within the liquid relative to the surface and the details of their local bonding environment. Standard density functional theory calculations disagree qualitatively with level alignment predicted by many-body perturbation theory.

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Isaac Tamblyn. 2014-07-29. Electronic Structure of Liquid Water and a Platinum Surface. https://arxiv.org/abs/1407.7881

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