Showing 1429–1442 of 26,903 results for "Érika Akemi Tsujiguchi Bernardi"

Journals 2024 EN

Evaluation of the AMOEBA force field for simulating metal halide perovskites in the solid state and in solution

P. V. G. M. Rathnayake · Stefano Bernardi · Asaph Widmer-Cooper

In this work, we compare existing non-polarizable force fields developed tostudy the solid or solution phases of hybrid organic-inorganic halideperovskites with the AMOEBA polarizable force field. The aim is to test whethermore computationally expensive polarizable force fields like AMOEBA offerbetter transferability between solution and solid phases, with the ultimategoal being the study of crystal nucleation, growth and other interfacialphenomena involving these ionic compounds. In the context of hybridperovskites, AMOEBA force field parameters already exist for several elementsin solution and we decided to leave them unchanged and to only parameterize themissing ones (Pb\textsuperscript{2+} andCH\textsubscript{3}NH\textsubscript{3}\textsuperscript{+} ions) in order tomaximise transferability and avoid over-fitting to the specific examplesstudied here. Overall, we find that AMOEBA yields accurate hydration freeenergies (within 5\%) for typical ionic species while showing the correctordering of stability for the different crystal polymorphs ofCsPbI\textsubscript{3} andCH\textsubscript{3}NH\textsubscript{3}PbI\textsubscript{3}. While the existingparameters do not accurately reproduce all transition temperatures and latticeparameters, AMOEBA offers better transferability between solution and solidstates than existing non-polarizable force fields.

American Institute of Physics