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Open AccessArticle

A Computational Study of AlF3 and ACF Surfaces

Institute for Chemistry and Biochemistry, Freie Universität Berlin, Takustr. 3, 14195 Berlin, Germany
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Inorganics 2018, 6(4), 124; https://doi.org/10.3390/inorganics6040124
Received: 18 October 2018 / Revised: 13 November 2018 / Accepted: 14 November 2018 / Published: 20 November 2018
(This article belongs to the Special Issue Metal Fluorides)
By applying first principles density functional theory (DFT) methods, different metal fluorides and their surfaces have been characterized. One of the most investigated metal fluorides is AlF3 in different polymorphs. Its chloride-doped analogon AlClxF3−x (ACF) has recently attracted much attention due to its application in catalysis. After presenting a summary of different first-principle studies on the bulk and surface properties of different main group fluorides, we will revisit the problem of the stability of different α -AlF3 surfaces and extend the investigation to chloride-doped counterparts to simulate the surface properties of amorphous ACF. For each material, we have considered ten different surface cuts with their respective terminations. We found that terminations of ( 01 1 ¯ 0 ) and ( 11 2 ¯ 0 ) yield the most stable surfaces for α -AlF3 and for the chlorine substituted surfaces. A potential equilibrium shape of the crystal for both α -AlF3 and ACF is visualized by a Wulff construction. View Full-Text
Keywords: DFT calculations; metal fluorides; surface energies; AlF3; ACF; Wulff plot DFT calculations; metal fluorides; surface energies; AlF3; ACF; Wulff plot
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MDPI and ACS Style

Pandharkar, R.; Becker, C.; Budau, J.H.; Kaawar, Z.; Paulus, B. A Computational Study of AlF3 and ACF Surfaces. Inorganics 2018, 6, 124.

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