Yves FERRO, Physique des Interactions Ioniques et Moléculaires (PIIM), Aix-Marseille Université (AMU)
Email: yves.ferro@univ-amu.fr
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).
System composition: W_24 H_11
Number of atoms: 35
Number of atom types: 2
Matrix: W
Structure: bcc
Structure details: W(100) surface
Reference (bulk) structure calculation: D156
surface
Calculation type: structural relaxation
Code: QE 5.2.0
Exchange correlation: GGA
Exchange correlation comment: GGA
kpoints density:
Ecut: 545.0 eV
Smearing type: Partial occupancy
Smearing energy: 0.68 eV
Electronic density convergence criterion: 0.0000001
Magnetism included? No
Calculation comments:
W(100) surface H coverage 2.75
Name: "PBE_USPP W"
Class: ultrasoft
Semicore? Yes
Pseudopotential comments:
USPP for W with 14 valence and semi-core electrons