Theoretical study of the surface energy and electronic structure of pyrite FeS2 (100) using a total-energy pseudopotential method, CASTEP

Journal of Colloid and Interface Science

Volumn 270, Issue 1, 2004, Pages 127-132

  Qiu, Guanzhou ^a   Xiao, Qi ^a   Hu, Yuehua ^a   Qin, Wenqing ^a   Wang, Dianzuo ^a  

^a CENTRAL SOUTH UNIVERSITY   (China)

Author keywords

Density functional theory (DFT); Metallic character of surface; Native surface state; Pyrite FeS2 (100); Surface energy; Surface reactivity; Total energy pseudopotential method

Indexed keywords

ELECTRONIC STRUCTURE; INTERFACIAL ENERGY; OXIDATION; RELAXATION PROCESSES;

PSEUDOPOTENTIAL CODE;

PYRITES;

IRON DERIVATIVE; METAL; OXYGEN; PYRITE; SULFUR DERIVATIVE; WATER;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL BOND; CHEMICAL STRUCTURE; ELECTRODE; ELECTRON TRANSPORT; ELECTRONICS; ENERGY; GEOMETRY; INJECTION; OXIDATION; PREDICTION; PRIORITY JOURNAL; QUANTUM MECHANICS; REDUCTION; SURFACE PROPERTY; TECHNIQUE; THEORETICAL STUDY;

EID: 0347624469     PISSN: 00219797     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jcis.2003.08.028     Document Type: Article

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