教師資料查詢 | 類別: 期刊論文 | 教師: 李明憲 LEE, MING-HSIEN (瀏覽個人網頁)

標題: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)
語言英文
ISSN
期刊性質國外
收錄於SCI;
產學合作
通訊作者
審稿制度
國別瑞士
公開徵稿
出版型式,電子版,紙本
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