Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111)

2016/02/01 by Pier Luigi Silvestrelli, Alberto Ambrosetti · 1 citation
Chemistry · Physics and Astronomy · #Adsorption #Advanced Chemical Physics Studies #Atomic physics #Chemistry #Density functional theory #Inorganic Fluorides and Related Compounds #Local-density approximation #Materials science #Metal #Molecular physics #Molecule #Noble gas #Noble metal #Physical chemistry #Physics #Quantum mechanics #Quantum, superfluid, helium dynamics #Van der Waals radius #Van der Waals surface #Wannier function #cond-mat.mtrl-sci #physics.chem-ph #van der Waals force

paper · pdf · doi:10.1007/s10909-016-1515-y

1 figure

openalex publication_date 2016/02/01 · arxiv created 2016/03/29 · arxiv updated 2016/04/06 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the case of the interaction of Xe with noble-metal surfaces, namely Ag(111), Au(111), and Cu(111). The study is also repeated by adopting the DFT/vdW-QHO-WF variant relying on the Quantum Harmonic Oscillator model which describes well many-body effects. Comparison of the computed equilibrium binding energies and distances, and the C₃ coefficients characterizing the adatom-surface van der Waals interactions, with available experimental and theoretical reference data shows that the methods perform well and elucidate the importance of properly including screening effects. The results are also compared with those obtained by other vdW-corrected DFT schemes, including PBE-D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal (PBE) Generalized Gradient Approximation (GGA) approaches.

Citations

• Generalized Gradient Approximation Made Simple
• Van der Waals Density Functional for General Geometries
• van der Waals Volumes and Radii
• Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
• A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
• Maximally localized Wannier functions for entangled energy bands
• Maximally-localized generalized Wannier functions for composite energy bands
• �ber das Verh�ltnis der van der Waalsschen Kr�fte zu den hom�opolaren Bindungskr�ften

Cited by

• Van der Waals Interactions in DFT using Wannier Functions without empirical parameters