Structural modification of TiO 2 surfaces in bulk water and binding motifs of a functionalized C 60 on TiO 2 anatase and rutile surfaces in vacuo and in water: Molecular dynamics studies

Journal of Physical Chemistry C

Volumn 116, Issue 39, 2012, Pages 20937-20948

  Kaledin, Alexey L ^a   Lian, Tianquan ^a   Hill, Craig L ^a   Musaev, Djamaladdin G ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; BINDING MOTIF; BRIDGING OXYGEN; BULK WATER; DENSITY FUNCTIONALS; DENSITY OF STATE; DFT STUDY; DISSOCIATIVE WATER ADSORPTION; ELECTRON TRANSFER; EXCITED ELECTRONS; FUNCTIONALIZED; HIGH-LEVEL DFT; IN-VACUUM; LIGAND ADSORPTION; LINKING GROUPS; LIQUID WATER; LOW-INDEX SURFACES; LOWEST UNOCCUPIED MOLECULAR ORBITAL; NON-RADIATIVE RELAXATION; PRESENCE OF WATER; RUTILE SURFACES; SELF-CONSISTENT CHARGES; STRUCTURAL MODIFICATIONS; SURFACE CONDUCTION BANDS; SURFACE INDEX; TIGHT BINDING; TIO; WATER ADSORPTION; WATER MOLECULE;

ADSORPTION; BINDING ENERGY; CARBOXYLIC ACIDS; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; LIGANDS; LIQUIDS; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; OXIDE MINERALS; PHOTODISSOCIATION;

TITANIUM DIOXIDE;

EID: 84867144500     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp307211h     Document Type: Article

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