AB initio molecular dynamics study of Fe-containing smectites

Clays and Clay Minerals

Volumn 58, Issue 1, 2010, Pages 89-96

  Liu, Xiandong ^a   Meijer, Evert Jan ^b   Lu, Xiancai ^a   Wang, Rucheng ^a  

^a NANJING UNIVERSITY   (China)

^b UNIVERSITY OF AMSTERDAM   (Netherlands)

Author keywords

CPMD; Density functional theory; Hydroxyl orientation; Iron; Smectite; Vibration dynamics

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; ANGLE DISTRIBUTION; BASIC PROPERTIES; BLUE SHIFT; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; CLAY LAYERS; COORDINATION STRUCTURES; CPMD; FE REDUCTIONS; IN-PLANE BENDING; LOCAL STRUCTURE; OUT-OF-PLANE; RED SHIFT; SMECTITES; STRETCHING MODES; VIBRATION DYNAMICS;

CLAY MINERALS; DYNAMICS; IRON COMPOUNDS; MOLECULAR DYNAMICS; SILICON;

DENSITY FUNCTIONAL THEORY;

COMPUTER SIMULATION; HYDROXYL RADICAL; IRON; OXIDATION; PREFERRED ORIENTATION; QUANTUM MECHANICS; SMECTITE; SUBSTITUTION; VIBRATION;

EID: 77950415417     PISSN: 00098604     EISSN: None     Source Type: Journal    
DOI: 10.1346/CCMN.2010.0580109     Document Type: Article

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