Effect of dispersion correction on the Au(1 1 1)-H 2O interface: A first-principles study

Journal of Chemical Physics

Volumn 137, Issue 11, 2012, Pages

  Nadler, Roger ^a   Sanz, Javier Fdez ^a  

^a UNIVERSITY OF SEVILLE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION LAYER; AU(1 1 1 ); BORN-OPPENHEIMER MOLECULAR DYNAMICS; BULK WATER; COMPUTATIONAL APPROACH; DISPERSION CORRECTION; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FIRST-PRINCIPLES STUDY; FUNCTIONAL FORMS; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; H-BOND NETWORK; H-BONDS; INTERFACIAL ORIENTATION; INTERFACIAL REGION; LIQUID WATER; METAL SURFACES; MOLECULAR PLANES; NORMAL DIRECTION; O-H BOND; STATE OF THE ART; THEORETICAL STUDY; VAN DER WAALS INTERACTION; WATER ADSORPTION; WATER DENSITY;

ADSORPTION; CALCULATIONS; DENSITY FUNCTIONAL THEORY; DISPERSIONS; MOLECULAR DYNAMICS; VAN DER WAALS FORCES;

GOLD;

EID: 84866910754     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4752235     Document Type: Article

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