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Minerals 2017, 7(9), 160; https://doi.org/10.3390/min7090160

A Density Functional Theory Study on the Effect of Lattice Impurities on the Electronic Structures and Reactivity of Fluorite

School of Minerals Processing and Bioengineering, Central South University, Changsha 410083, China
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Received: 23 July 2017 / Revised: 28 August 2017 / Accepted: 29 August 2017 / Published: 1 September 2017
(This article belongs to the Special Issue Computational Geochemistry)
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Abstract

Fluorite (CaF2), a halogen elemental mineral, always co-exists with other minerals. The Ca element in fluorite is often replaced by rare earth elements (REEs), such as cerium (Ce) and yttrium (Y). In this work, the electronic structures of fluorite crystals containing REE (Ce, Th, U, and Y) impurities were studied by density functional theory (DFT). The calculated results showed that the presence of impurities increased the lattice parameter of fluorite. The impurities caused the Fermi level to shift towards the high energy direction, making the fluorite accept electrons more easily. The impurities except Y led to the occurrence of an impurities state in the valence band. The Mullinken population values of F–REE bonds were larger than that of F–Ca and F–F bonds, and F–Y bonds had the largest population value. Analysis of the frontier molecular orbital showed that the impurities contributed greatly to the lowest unoccupied molecular orbital (LUMO). The interaction between oleic acid and impurities-bearing fluorite were discussed. The results suggested that the incorporation of impurities would enhanced the reactivity of fluorite with oleic acid. View Full-Text
Keywords: impurity; fluorite; density functional theory; frontier molecular orbital; reactivity impurity; fluorite; density functional theory; frontier molecular orbital; reactivity
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Jiang, W.; Gao, Z.; Sun, W.; Gao, J.; Hu, Y. A Density Functional Theory Study on the Effect of Lattice Impurities on the Electronic Structures and Reactivity of Fluorite. Minerals 2017, 7, 160.

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