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Evolutionary Algorithm-Based Crystal Structure Prediction for Copper(I) Fluoride
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DOI：10.1002/chem.201902314.png)
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Abstract
En 中文
Despite numerous experimental studies since 1824, the binary copper(I) fluoride remains unknown. A crystal structure prediction has been carried out for CuF using the USPEX evolutionary algorithm and a dispersion-corrected hybrid density functional method. In total about 5000 hypothetical structures were investigated. The energetics of the predicted structures were also counter-checked with local second-order Moller-Plesset perturbation theory. Herein 39 new hypothetical copper(I) fluoride structures are reported that are lower in energy compared to the previously predicted cinnabar-type structure. Cuprophilic Cu-Cu interactions are present in all the low-energy structures, leading to ordered Cu substructures such as helical or zig-zag-type Cu-Cu motifs. The lowest-energy structure adopts a trigonal crystal structure with space group P3(1)21. From an electronic point of view, the predicted CuF modification is a semiconductor with an indirect band gap of 2.3 eV.
Keywords:
copper
density functional calculations
fluorides
semiconductors
structure elucidation
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