Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective
| Autor: | Yibing Zhang, Yuqiong Li, Weiyong Cui, Ming-Hsien Lee, Chen Ye, Jianhua Chen, Zhao Cuihua |
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| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Smithsonite
Materials science lcsh:QE351-399.2 Sulfide Inorganic chemistry Oxide sulfide minerals 02 engineering and technology engineering.material 010402 general chemistry 01 natural sciences chemistry.chemical_compound density functional theory (DFT) Galena oxide minerals surface electronic properties chemistry.chemical_classification Oxide minerals lcsh:Mineralogy Geology 021001 nanoscience & nanotechnology Geotechnical Engineering and Engineering Geology Sulfide minerals 0104 chemical sciences Sphalerite chemistry engineering Pyrite 0210 nano-technology |
| Zdroj: | Minerals, Vol 9, Iss 6, p 329 (2019) Minerals Volume 9 Issue 6 |
| Popis: | First-principle calculations were used to investigate the surface structure and electronic properties of sulfide (pyrite, galena, and sphalerite) and oxide minerals (hematite, cerussite, and smithsonite). Surface relaxation and Femi energy, as well as projected DOS, are considered. Results show that the surface atoms of the sulfide minerals are more susceptible and more easily affected by the fracture bonds. The sulfide surfaces possess higher chemical potential than the corresponding oxide surfaces, and are more likely to be electron donors in reactions. The S 3p states are the mainly contributing states in the sulfide surface, while that in the oxide surface are O 2p states. The bonds of the sulfide surface have more covalent features and that of the oxide surface are ionic interactions. The O–M (M represents Fe, Pb or Zn) bonds are more stable, as the DOS of the oxide surfaces distribute in the lower energy range. |
| Databáze: | OpenAIRE |
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