Density-functional theory studies of pyrite FeS2(1 0 0) and (1 1 0) surfaces

Surface Science

Volumn 513, Issue 3, 2002, Pages 511-524

  Hung, Andrew ^a   Muscat, Joseph ^b   Yarovsky, Irene ^a   Russo, Salvy P ^a  

^a RMIT UNIVERSITY   (Australia)

^b DARESBURY LABORATORY   (United Kingdom)

Author keywords

Density functional calculations; Low index single crystal surfaces; Sulphides; Surface electronic phenomena (work function, surface potential, surface states, etc.); Surface energy; Surface structure, morphology, roughness, and topography

Indexed keywords

CHEMICAL RELAXATION; CRYSTAL DEFECTS; CRYSTAL ORIENTATION; ELECTROSTATICS; INTERFACIAL ENERGY; MORPHOLOGY; PROBABILITY DENSITY FUNCTION; SET THEORY; SINGLE CRYSTALS; SULFUR COMPOUNDS; SURFACE CHEMISTRY; SURFACE ROUGHNESS;

SINGLE CRYSTAL SURFACES;

PYRITES;

EID: 0036679851     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(02)01849-6     Document Type: Article

References (34)