Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective
學年 107
學期 2
出版（發表）日期 2019-05-28
作品名稱 Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective
作品名稱（其他語言）
著者 Zhang, Yibing; Chen, Jianhua; Zhao, Cuihua; Li, Yuqiong; Cui, Weiyong; Chen, Ye; Lee, Ming-Hsien
單位
出版者
著錄名稱、卷期、頁數 Minerals 9(6), 329
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.
關鍵字 sulfide minerals;oxide minerals;surface electronic properties;density functional theory (DFT)
語言 en
ISSN
期刊性質 國外
收錄於 SCI
產學合作
通訊作者
審稿制度 否
國別 CHE
公開徵稿
出版型式 ,電子版,紙本
相關連結

機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/117073 )