From anatase (1 0 1) surface to TiO2 nanotubes: Rolling procedure and first principles LCAO calculations

Surface Science

Volumn 603, Issue 18, 2009, Pages

  Bandura, A V ^a   Evarestov, R A ^a  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

Anatase; Hybrid HF DFT calculations; Nanotube construction; Slab model; TiO2 nanotube symmetry

Indexed keywords

2D LATTICE; ANATASE; ATOMIC RELAXATION; BULK ANATASE; CYLINDRICAL COORDINATE SYSTEMS; ENERGY BANDGAPS; EXCHANGE-CORRELATION FUNCTIONALS; FIRST-PRINCIPLES; HYBRID HF-DFT CALCULATIONS; MULTIWALL NANOTUBES; ORTHOGONALITY CONDITIONS; ROLLING PROCEDURE; SLAB MODEL; SLAB ROLLING; STRUCTURE OPTIMIZATION; SUPER CELL; TIO; TIO2 NANOTUBE SYMMETRY; TITANIA NANOTUBES; TRANSLATION VECTOR; UNIT CELLS;

ATOMS; CELL MEMBRANES; CHIRALITY; CRYSTAL LATTICES; ENANTIOMERS; PROBABILITY DENSITY FUNCTION; STEREOCHEMISTRY; STRUCTURAL OPTIMIZATION; SULFUR COMPOUNDS; TITANIUM DIOXIDE; TITANIUM OXIDES; TWO DIMENSIONAL;

NANOTUBES;

EID: 69749085924     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.07.041     Document Type: Article

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