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Molecular Adsorption on Metal Surfaces with a van der Waals Density Functional
G. Li, I. Tamblyn, V. Cooper and J.B. Neaton Physical Review B, 85, 121409(R) (2012) This work applies the van der Waals density functional (vdW-DF) method to study molecular adsorption on noble metal surfaces, examining two prototypical systems: 1,4-benzenediamine (BDA) on Au(111) and azobenzene on Ag(111). The vdW-DF approach dramatically enhances molecule-substrate binding for BDA on Au(111), yielding adsorption energies in agreement with experimental data. The inclusion of London dispersion interactions is shown to significantly alter the BDA binding geometry relative to standard density functional calculations. For azobenzene on Ag(111), the vdW-DF method produces superior results compared to other dispersion-corrected approaches. The study demonstrates the effectiveness of vdW-DF as a reliable computational tool for predicting the structure and energetics of molecules adsorbed on metal surfaces. |
