Electronic structure of TiO2 surfaces and effect of molecular adsorbates using different DFT implementations

Journal of Physical Chemistry C

Volumn 114, Issue 51, 2010, Pages 22659-22670

  Martsinovich, Natalia ^a   Jones, Daniel R ^a   Troisi, Alessandro ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATE SYSTEMS; ADSORPTION ENERGIES; BAND GAPS; BENZOIC ACID; CONDUCTION BAND EDGE; DENSITY OF STATE; DYE-SENSITIZED SOLAR CELL; ELECTRON TRANSFER PROCESS; LOCALIZED BASIS SETS; MOLECULAR ADSORBATE; PLANE WAVE; PSEUDOPOTENTIAL CALCULATION; SLAB THICKNESS; SURFACE ENERGIES; SURFACE LAYERS; TIO; TWO-LAYER SLABS; VALENCE BAND EDGES;

ADSORBATES; ADSORPTION; CHROMOPHORES; CONDUCTION BANDS; ELECTRON MOBILITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; OXIDE MINERALS; SOLAR CELLS; SURFACE CHEMISTRY; SURFACE STRUCTURE; TITANIUM DIOXIDE;

DENSITY FUNCTIONAL THEORY;

EID: 78650609420     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp109756g     Document Type: Article

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