Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective

淡江大學機構典藏 > 理學院 > 物理學系暨研究所 > 期刊論文 > Item 987654321/117073

jsp.display-item.identifier=請使用永久網址來引用或連結此文件: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/117073

题名:	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
关键词:	sulfide minerals;oxide minerals;surface electronic properties;density functional theory (DFT)
日期:	2019-05-28
上传时间:	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
显示于类别:	[物理學系暨研究所] 期刊論文

文件中的档案:

档案	描述	大小	格式	浏览次数
Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals A First-Principles Perspective.pdf		2904Kb	Adobe PDF	1	检视/开启
index.html		0Kb	HTML	204	检视/开启

在機構典藏中所有的数据项都受到原著作权保护.

TAIR相关文章