DFT and two-dimensional correlation analysis for evaluating the oxygen defect mechanism of low-density 4f (or 5f) elements interacting with Ca-Mt

Understanding how f-shell electrons affect clay minerals is important in an ideal buffer/backfill material. Hitherto, however, there have been few reports that quantitatively simulated the effects of low-density 4f (or 5f) electrons on oxygen defects. Here, we used density functional theory (DFT) an...

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Bibliographic Details
Published in:RSC advances 2015-01, Vol.5 (36), p.2861-2861
Main Authors: Bian, Liang, Song, Mian-xin, Dong, Fa-qin, Duan, Tao, Xu, Jin-bao, Li, Wei-min, Zhang, Xiao-yan
Format: Article
Language:English
Subjects:
Correlation analysis
Defects
Density functional theory
Electronics
Fluctuation
Mathematical analysis
Simulation
Two dimensional
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Summary:Understanding how f-shell electrons affect clay minerals is important in an ideal buffer/backfill material. Hitherto, however, there have been few reports that quantitatively simulated the effects of low-density 4f (or 5f) electrons on oxygen defects. Here, we used density functional theory (DFT) and two-dimensional correlation analysis (2D-CA) techniques to calculate the origins of the oxygen defect and electronic transitions of f-shell electrons/Ca type montmorillonite (Ca-Mt) system. We determined the number effect of f-shell electrons to explain the oxygen defects of aluminium-oxygen octahedron and silicon-oxygen tetrahedron at the valence band, which is consistent with the orbital fluctuation results. This study offers a new method for explaining the oxygen defect mechanism. Existence states of f-shell electrons in Ca-Mt is calculated via DFT with 2D-CA techniques. Reasons of f-shell electrons influencing on electronic and optical properties are discussed. Electronic transitions are systematically analyzed.
ISSN:2046-2069
2046-2069
DOI:10.1039/c4ra14978e