Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation

Journal of Chemical Physics

Volumn 131, Issue 20, 2009, Pages

  D'Arco, Philippe ^a   Noel, Yves ^a   Demichelis, Raffaella ^b   Dovesi, Roberto ^b  

^a Sorbonne Universités   (France)

^b UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO SIMULATIONS; ATOMIC ORBITAL; BASIS SETS; CHRYSOTILE NANOTUBES; COMPUTATIONAL COSTS; ENERGY GAIN; EXTERNAL WALLS; GRADIENT CALCULATIONS; HELICAL SYMMETRY; HEXAGONAL LATTICE; LIZARDITE; N VALUE; NANOTUBE RADII; QUANTUM MECHANICAL; RELAXATION ENERGIES; RIGID ROTATION; SELF-CONSISTENT FIELD; SI LAYER; TOTAL ENERGY; UNIT CELLS;

ATOMS; CRYSTAL SYMMETRY; KAOLINITE; LITHIUM COMPOUNDS; MONOLAYERS; NANOTUBES; OXYGEN; QUANTUM CHEMISTRY; QUANTUM THEORY; ROTATION; SERPENTINE; SILICON COMPOUNDS;

TUBES (COMPONENTS);

EID: 71549164640     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3251791     Document Type: Article

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