Molecular Adsorption on Metal Surfaces with a van der Waals Density Functional
- The Institute of Physics, Chinese Academy of Sciences
- Lawrence Berkeley National Laboratory (LBNL)
- ORNL
The adsorption of 1,4-benzenediamine (BDA) on the Au(111) surface and azobenzene on the Ag(111) surface is investigated using density functional theory (DFT) with a non-local density functional (vdW-DF) and a semi-local Perdew-Burke-Ernzerhof (PBE) functional. For BDA on Au(111), the inclusion of London dispersion interactions not only dramatically enhances the moleculesubstrate binding, resulting in adsorption energies consistent with experimental results, but also signicantly alters the BDA binding geometry. For azobenzene on Ag(111), the vdW-DF produces superior adsorption energies compared to those obtained with other dispersion corrected DFT approaches. These results provide evidence for the applicability of the vdW-DF method and serves as a practical benchmark for the investigation of molecules adsorbed on noble metal surfaces.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1037034
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 85, Issue 12; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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