Ab initio quantum-mechanical modeling of pyrophyllite [Al2 Si4O10(OH)2] and talc [Mg3 Si4O10(OH)2] surfaces

Physics and Chemistry of Minerals

Volumn 33, Issue 1, 2006, Pages 63-71

  Bruno, Marco ^a   Prencipe, Mauro ^a   Valdre', Giovanni ^b  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

Density functional; Electrostatic potential; Hartree Fock; Pyrophyllite; Quantum mechanical calculation; Talc

Indexed keywords

ALUMINUM COMPOUNDS; CRYSTAL STRUCTURE; ELECTROSTATICS; MATHEMATICAL MODELS; MECHANICAL PROPERTIES; OPTIMIZATION; TALC; TOPOLOGY;

DENSITY FUNCTIONAL; ELECTROSTATIC POTENTIAL; HARTREE-FOCK; PYROPHYLLITE; QUANTUM-MECHANICAL MODELING;

SILICATE MINERALS;

PYROPHYLLITE; QUANTUM MECHANICS; TALC;

EID: 33644605876     PISSN: 03421791     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00269-005-0055-9     Document Type: Article

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