Electronic Structure of Liquid Water and a Platinum Surface

2014/07/29 by Isaac Tamblyn, Tamblyn, Isaac
Engineering · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Chemical Physics (physics.chem-ph) #Electrohydrodynamics and Fluid Dynamics #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Spectroscopy and Quantum Chemical Studies #cond-mat.mes-hall #cond-mat.mtrl-sci #physics.chem-ph

paper · pdf · doi:10.48550/arxiv.1407.7881

arxiv created 2014/07/29 · openalex publication_date 2014/07/29 · arxiv updated 2014/07/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Many-body perturbation theory within the G₀W₀ 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 H₂O 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.

Related

• Local order of liquid water at the electrochemical interface
• Thermodynamic Description of Interfaces applying the 2PT method on ReaxFF Molecular Dynamics simulations
• Band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
• The Combined Influence of Nuclear Quantum Effects and van der Waals Interactions on the Structure of Ambient Water
• Bias-dependent local structure of water molecule at a metallic interface