Dataset D172

Contact details

Yves FERRO, Physique des Interactions Ioniques et Moléculaires (PIIM), Aix-Marseille Université (AMU)

Email: yves.ferro@univ-amu.fr

Citation

B55: Z. A. Piazza, R. D. Kolasinski, M. Ajmalghan, E. A. Hodille, and Y. Ferro, "Predictive Atomistic Model for Hydrogen Adsorption on Metal Surfaces: Comparison with Low-Energy Ion Beam Analysis on Tungsten", J. Phys. Chem. C 125, 16086-16096 (2021). [link to article]

System composition: W_24 H_3

Number of atoms: 27

Number of atom types: 2

Matrix: W

Structure: bcc

Structure details: W(110) surface

Reference (bulk) structure calculation: D169

Extended Defects

surface

Calculation type: structural relaxation

Code: QE 5.3.0

Exchange correlation: GGA

Exchange correlation comment: GGA

kpoints density:

E_cut: 545.0 eV

Smearing type: Partial occupancy

Smearing energy: 0.68 eV

Electronic density convergence criterion: 0.0000001

Magnetism included? No

Calculation comments:

Smearing technics is in fact Marzari Vanderbilt

Pseudopotential

Name: "PBE_USPP W"

Class: ultrasoft

Semicore? Yes

Pseudopotential comments:

USPP for W with 14 valence and semi-core electrons

Archive URL: https://db-amdis.org/defectdb/data/yferro/yferro/yferro/W_110_H_cov0p75.tar.gz

Metals Surface