Investigation of the electronic and geometric structures of the (110) surfaces of arsenopyrite (FeAsS) and enargite (Cu3AsS4)

Mineralogical Magazine

Volumn 75, Issue 1, 2011, Pages 45-63

  Corkhill, C L ^a   Warren, M C ^a,b   Vaughan, D J ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

^b UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

acid mine drainage; arsenopyrite; CASTEP; electronic structure; enargite; sulphide minerals

Indexed keywords

A-DENSITY; ACID MINE DRAINAGE; ARSENOPYRITE; ATOMIC POSITIONS; B VALUE; CASTEP; ELECTRONIC CONFIGURATION; ELECTRONIC RELAXATION; ENARGITE; EXPERIMENTAL DATA; GEOMETRIC STRUCTURE; INTER-ATOMIC DISTANCES; OXIDATIVE SPECIES; PARTIAL CHARGES; PLANE-WAVE PSEUDOPOTENTIAL METHOD; REFERENCE STATE; STABLE SURFACES; SURFACE ATOMS; SURFACE MODELS; ELECTRONIC AND GEOMETRIC STRUCTURES;

ARSENIC; ATOMS; DENSITY FUNCTIONAL THEORY; DRAINAGE; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GEOMETRY; INTERFACIAL ENERGY; MINERALS; SURFACE CHEMISTRY; ELECTRONS; SULFIDE MINERALS;

SURFACE STRUCTURE; DENSITY FUNCTIONAL THEORY;

ACID MINE DRAINAGE; ARSENIC; ARSENOPYRITE; LATTICE DYNAMICS; MINERALOGY; OXIDE; SULFIDE; SURFACE ENERGY;

EID: 79959203892     PISSN: 0026461X     EISSN: 14718022     Source Type: Journal    
DOI: 10.1180/minmag.2011.075.1.45     Document Type: Article

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