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- W2901390073 endingPage "124" @default.
- W2901390073 startingPage "124" @default.
- W2901390073 abstract "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." @default.
- W2901390073 created "2018-11-29" @default.
- W2901390073 creator A5012553825 @default.
- W2901390073 creator A5021826389 @default.
- W2901390073 creator A5044383824 @default.
- W2901390073 creator A5070087303 @default.
- W2901390073 creator A5072063000 @default.
- W2901390073 date "2018-11-20" @default.
- W2901390073 modified "2023-09-25" @default.
- W2901390073 title "A Computational Study of AlF3 and ACF Surfaces" @default.
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- W2901390073 doi "https://doi.org/10.3390/inorganics6040124" @default.
- W2901390073 hasPublicationYear "2018" @default.
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