Molecular modelling by DFT of 1,2-diaminoethane adsorbed on the Zn-terminated and O-terminated, anhydrous and hydroxylated ZnO (0001) surface

Superlattices and Microstructures

Volumn 46, Issue 1-2, 2009, Pages 19-24

  Irrera, S ^a   Costa, D ^a   Ogle, K ^a   Marcus, P ^a  

^a CNRS   (France)

Author keywords

Adsorption; DFT; Diaminoethane; Hydrogen bond; Polar surface; van der Waals interactions; Zn N bond; ZnO

Indexed keywords

DFT; DIAMINOETHANE; POLAR SURFACE; VAN DER WAALS INTERACTIONS; ZN-N BOND; ZNO;

AMINES; BINDING SITES; COMPLEXATION; DENSITY FUNCTIONAL THEORY; GAS ADSORPTION; HYDROGEN; HYDROGEN BONDS; HYDROXYLATION; MOLECULAR MODELING; PROBABILITY DENSITY FUNCTION; SEMICONDUCTING ZINC COMPOUNDS; VAN DER WAALS FORCES; ZINC OXIDE;

ZINC;

EID: 67249122607     PISSN: 07496036     EISSN: 10963677     Source Type: Journal    
DOI: 10.1016/j.spmi.2008.11.021     Document Type: Article

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