Electronic structure and charge ordering in magnetite: Implications for the Fe3O4 (001)-water interface

Molecular Simulation

Volumn 36, Issue 15, 2010, Pages 1289-1296

  Kovács, Sándor Á ^a   Lo, Cynthia S ^a  

^a WASHINGTON UNIVERSITY IN ST LOUIS   (United States)

Author keywords

charge ordering; density functional theory; Fe3O4; interface; magnetite

Indexed keywords

AB INITIO THERMODYNAMICS; ATOMISTIC MODELS; BULK OXIDES; CHARGE ORDERING; DENSITY FUNCTIONALS; ELECTRICAL DOUBLE LAYERS; ELECTRONIC STRUCTURE CALCULATIONS; ENVIRONMENTAL CONDITIONS; FE3O4; HETEROLYTIC DISSOCIATION; HYDROXYLATED SURFACES; INTERFACE; MINERAL-WATER INTERFACE; MOLECULAR WATER; MONOLAYER COVERAGE; STRUCTURE AND PROPERTIES; SURFACE TERMINATION; WATER INTERFACE; WATER MOLECULE;

ADSORPTION; COMPUTER SIMULATION; ELECTRIC PROPERTIES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HYDROXYLATION; MAGNETITE; MONOLAYERS; OXYGEN; THERMODYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 78650413591     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2010.517735     Document Type: Article

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