Promising anchoring groups for ZnO-based hybrid materials: A periodic density functional theory investigation

International Journal of Quantum Chemistry

Volumn 112, Issue 9, 2012, Pages 2062-2071

  Le Bahers, Tangui ^a   Pauporté, Thierry ^a   Odobel, Fabrice ^b   Labat, Frédéric ^a   Ciofini, Ilaria ^a  

^a PSL RESEARCH UNIVERSITY   (France)

^b UNIVERSITÉ DE NANTES   (France)

Author keywords

anchoring groups; DFT; hybrid materials; IR spectra; PBC

Indexed keywords

ACETYLACETONE; ADSORPTION PROCESS; ANCHORING GROUPS; DFT; DYE-SENSITIZED SOLAR CELL; HYBRID DEVICES; HYBRID ORGANIC-INORGANIC MATERIALS; IR SPECTRA; IR TECHNIQUES; ISOLATED SYSTEMS; PBC; PERIODIC DENSITY FUNCTIONAL THEORY; ZNO SURFACE;

ACETONE; ADSORPTION; CHEMISORPTION; ELECTRONIC PROPERTIES; PARAFFINS; PHENOLS; ZINC OXIDE;

HYBRID MATERIALS;

EID: 84858445310     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23134     Document Type: Article

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