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    題名: Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective
    作者: Zhang, Yibing;Chen, Jianhua;Zhao, Cuihua;Li, Yuqiong;Cui, Weiyong;Chen, Ye;Lee, Ming-Hsien
    關鍵詞: sulfide minerals;oxide minerals;surface electronic properties;density functional theory (DFT)
    日期: 2019-05-28
    上傳時間: 2019-09-21 12:10:22 (UTC+8)
    出版者: MDPI
    摘要: 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.
    關聯: Minerals 9(6), 329
    DOI: 10.3390/min9060329
    顯示於類別:[物理學系暨研究所] 期刊論文

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