Molecular Adsorption on Metal Surfaces with a van der Waals Density Functional

Abstract

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 molecule-substrate binding, resulting in adsorption energies consistent with experimental results, but also significantly 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.

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Van der Waals density functionals applied to solids
• A Higher-Accuracy van der Waals Density Functional
• Single-Molecule Circuits with Well-Defined Molecular Conductance
• To wet or not to wet? Dispersion forces tip the balance for water-ice on metals
• Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance

Cited by in corpus (19)

• van der Waals forces in density functional theory: The vdW-DF method
• The role of van der Waals forces in water adsorption on metals
• Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory
• van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
• An analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene
• Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces
• Many-body dispersion effects in the binding of adsorbates on metal surfaces
• Energy Level Alignment at Molecule-Metal Interfaces from an Optimally-Tuned Range-Separated Hybrid Functional
• Role of the dispersion force in modeling the interfacial properties of molecule-metal interfaces: adsorption of thiophene on copper surfaces
• Quantification of finite-temperature effects on adsorption geometries of $\pi$-conjugated molecules
• Finite-temperature properties of non-magnetic transition metals: Comparison of the performance of constraint-based semi and nonlocal functionals
• Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)
• The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface
• Competing thermodynamic and dynamic factors select molecular assemblies on a gold surface
• vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
• Reproducibility of Potential Energy Surfaces of Organic/Metal Interfaces on the Example of PTCDA on Ag(111)
• Intermolecular interactions and substrate effects for an adamantane monolayer on the Au(111) surface
• Impurity effect and suppression to superconductivity in Na(Fe${}_{0.97-x}$Co${}_{0.03}$T${}_x$)As (T=Cu, Mn)
• Selective Adsorption of a Supramolecular Structure on Flat and Stepped Gold Surfaces