A DFT-D study of structural and energetic properties of TiO 2 modifications

Journal of Physics Condensed Matter

Volumn 24, Issue 42, 2012, Pages

  Moellmann, Jonas ^a   Ehrlich, Stephan ^a   Tonner, Ralf ^b   Grimme, Stefan ^c  

^a UNIVERSITY OF MÜNSTER   (Germany)

^b PHILIPPS UNIVERSITY MARBURG   (Germany)

^c UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BULK METALS; BULK SYSTEM; DISPERSION COEFFICIENT; DISPERSION CORRECTION; DISPERSION INTERACTION; ENERGETIC PROPERTIES; FREE ATOMS; HYBRID DENSITY; HYBRID FUNCTIONALS; NATURALLY OCCURRING; PLANE WAVE; RELATIVE ENERGIES; RELATIVE STABILITIES; TI ATOMS; TIO;

ATOMS; BOLTZMANN EQUATION; DENSITY FUNCTIONAL THEORY; OXIDE MINERALS;

TITANIUM DIOXIDE;

TITANIUM; TITANIUM DIOXIDE;

ADSORPTION; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; SURFACE PROPERTY;

ADSORPTION; COMPUTER SIMULATION; MODELS, CHEMICAL; QUANTUM THEORY; SURFACE PROPERTIES; TITANIUM;

EID: 84867250765     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/24/42/424206     Document Type: Article

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