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Publisher DOI: 10.1021/acs.jpcc.0c10338
Title: Modeling charge redistribution at magnetite interfaces in empirical force fields
Language: English
Authors: Konuk Onat, Mine 
Sellschopp, Kai  
Vonbun-Feldbauer, Gregor  
Meißner, Robert  
Issue Date: 17-Feb-2021
Publisher: Soc.
Source: Journal of Physical Chemistry C 125 (8): 4794-4805 (2021-03-04)
Journal: The journal of physical chemistry C 
Abstract (english): 
Magnetite shows enormous potential from biocompatible hybrid materials to heterogeneous catalysis. However, a detailed atomistic understanding of magnetite in complex nanostructures and at interfaces is required to unfold these potentials. Methods capable of treating (several) thousands of atoms and achieving an optimal balance between accuracy and efficiency are therefore in great demand. Here, a new empirical force field for the (001) and (111) magnetite surfaces is developed using partial point charges derived from ab initio Bader charge analyses. An accurate description of electrostatic interactions enables the modeling of magnetite-organic and magnetite-water interfaces. Consequently, surface charge redistribution is proposed as the most relevant mechanism for the surface reconstruction of magnetite and the bidentate binding of ligands. The produced force field results are in excellent agreement with the latest findings on magnetite. The approach can be further applied to magnetite nanoparticles and easily extended to oxide and other ionic crystal surfaces.
DOI: 10.15480/882.3508
ISSN: 1932-7447
Institute: Kunststoffe und Verbundwerkstoffe M-11 
Keramische Hochleistungswerkstoffe M-9 
Document Type: Article
Funded by: Deutsche Forschungsgemeinschaft (DFG) 
More Funding information: The project was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation)-Projektnummer 192346071-SFB 986, and-Projektnummer 390794421-GRK 2462.
Project: SFB 986: Maßgeschneiderte Multiskalige Materialsysteme - M3 
License: CC BY-NC-ND 4.0 (Attribution-NonCommercial-NoDerivatives) CC BY-NC-ND 4.0 (Attribution-NonCommercial-NoDerivatives)
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