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Computing the Fukui Function in Solid-State Chemistry: Application to Alkaline Earth Oxides Bulk and Surfaces
M L Cerón1, T Gomez2, M Calatayud3
1Facultad de Ingenierı́a, Universidad Finis Terrae, Av. Pedro de Valdivia 1509, Providencia, Santiago, Chile.
The Journal of Physical Chemistry. A
|March 13, 2020
Summary
This study introduces a new computational method for calculating Fukui functions (FFs) in extended systems like solids. This approach enhances the understanding of electron transfer reactivity in materials, particularly in alkaline earth oxides.
Area of Science:
- Computational chemistry
- Materials science
- Solid-state physics
Background:
- Fukui functions (FFs) are crucial for predicting chemical reactivity, especially electron transfer.
- Their application to extended systems (solids) is limited due to computational challenges.
- Existing methods for FF evaluation in solids using density functional theory (DFT) with periodic boundary conditions are often inaccurate.
Purpose of the Study:
- To address the scarcity of Fukui function analysis in extended systems.
- To propose and validate a novel computational method for evaluating FFs in solids.
- To investigate the reactivity of alkaline earth oxides using the improved FF analysis.
Main Methods:
- Comparison of existing Fukui function evaluation approaches for solids.
- Development of a new method based on the interpolation of partially charged systems.
- Application of the new method to alkaline earth oxides (MgO, CaO, SrO, BaO).
Main Results:
- The proposed method mitigates common problems in FF evaluation for solids.
- Demonstrated a robust way to analyze the reactivity of alkaline earth oxides.
- Identified higher reactivity of surface oxygen sites compared to bulk sites in these oxides.
Conclusions:
- The new interpolation method provides a more accurate way to calculate FFs for extended systems.
- This work opens avenues for applying FF analysis to a wider range of solid materials.
- Enhanced understanding of surface reactivity in alkaline earth oxides is achieved.
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