Role of Water on the Rotational Dynamics of the Organic Methylammonium Cation: A First Principles Analysis.

ABSTRACT: Understanding the degradation mechanisms of lead-halide perovskites (CH₃NH₃PbI₃) under exposure to liquid/aerosol water is an essential problem within the photovoltaic community. Herein we investigate both the static and the dynamic properties of the methylammonuim cation (MA) as it coordinates with invading water molecules (MA.(H₂O)_n, n = 1, 2, 3, 4) using both stationary state quantum mechanics and first principle molecular dynamics simulations. Various solvation structures of MA were characterized by their stabilization energies, dipoles, and Maximally-Localized Wannier Function (MLWF) centers. Calculation - and analysis - of vibrational shifts in the IR spectral region were performed for hydrated complexes; the locations of [Formul

SUBMITTER: Hoehn RD 

PROVIDER: S-EPMC6346111 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature