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A Theoretical Study on the Electronic Structure and Floatability of Rare Earth Elements (La, Ce, Nd and Y) Bearing Fluorapatite

by Xianchen Wang 1,2,3, Qin Zhang 2,3,4,*, Song Mao 1,2,3 and Wei Cheng 2,3,4
1
College of Resources and Environmental Engineering, Guizhou University, Guiyang 550025, China
2
College of Mining, Guizhou University, Guiyang 550025, China
3
National & Local Joint Laboratory of Engineering for Effective Utilization of Regional Mineral Resources from Karst Areas, Guiyang 550025, China
4
Guizhou Key Laboratory of Comprehensive Utilization of Non-metallic Mineral Resources, Guiyang 550025, China
*
Author to whom correspondence should be addressed.
Minerals 2019, 9(8), 500; https://doi.org/10.3390/min9080500
Received: 6 July 2019 / Revised: 16 August 2019 / Accepted: 17 August 2019 / Published: 20 August 2019
Calcium atoms are often replaced by rare earth elements (REEs) in the lattice of fluorapatite (Ca10F2(PO4)6), making the phosphate ore an important potential rare earth resource. In this paper, the electronic properties of REEs (La, Ce, Nd and Y) bearing fluorapatite crystals have been investigated by density functional theory. Results of calculation indicated that the existence of REEs increased the cell parameters of fluorapatite in varying degrees. The REEs substitution made the Fermi level of fluorapatite to move to higher energy levels, making it easier to accept electrons. Except for Y, all the other REEs (La, Ce and Nd) showed that the electronic state mainly exists in the valence band. The Fermi level of REEs were mainly contributed by La5d, Ce4f, Nd4f and Y4d, respectively. The Mulliken values of REE–F and REE–O bonds in REEs-bearing fluorapatites were larger than those of Ca–F and Ca–O bonds in the perfect crystal, and the values of Y–F and Y–O bonds were the largest. The results of interaction between fluorapatite and oleic acid by frontier molecular orbital analysis suggested that the substitution of REEs can improve the reactivity of fluorapatite with oleic acid. View Full-Text
Keywords: fluorapatite; rare earth element; electronic structure; floatability; density functional theory fluorapatite; rare earth element; electronic structure; floatability; density functional theory
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Wang, X.; Zhang, Q.; Mao, S.; Cheng, W. A Theoretical Study on the Electronic Structure and Floatability of Rare Earth Elements (La, Ce, Nd and Y) Bearing Fluorapatite. Minerals 2019, 9, 500.

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