Effect of dispersion correction on the Au(1 1 1)-H2O interface: a first-principles study

A theoretical study of the H(2)O-Au(1 1 1) interface based on first principles density functional theory (DFT) calculations with and without inclusion of dispersion correction is reported. Three different computational approaches are considered. First, the standard generalized gradient approximation...

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Veröffentlicht in:	The Journal of chemical physics 2012-09, Vol.137 (11), p.114709-114709
Hauptverfasser:	Nadler, Roger, Sanz, Javier Fdez
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Density Dispersions Functionals Inclusions Orientation Slabs Surface chemistry
Online-Zugang:	Volltext
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