QE input for H2O adsorption monolayer system on Pt(111)

j-haruyama / Pt111_H2O-monolayer

Electronic structure (solid state physics)CC BY 4.0

Updated: 2024-01-09

Overview

This is the QE input data (pwscf.x and ph.x) of Pt(111)/H2O adsorption system including √3x√3, √37x√37, √39x√39 cells. #QuantumEspresso #surface #first-principles #DFT #GGA-PBE #vdW-DF

URL: https://isspns-gitlab.issp.u-tokyo.ac.jp/j-haruyama/Pt111_H2O-monolayer
DOI: 10.1103/PhysRevMaterials.7.115803
Citations: 2 (OpenAlex, as of 2026-10-05)
Authors: Jun HARUYAMA
License: CC BY 4.0
Keywords: Pt(111)adsorption energysecond-order nonlinear susceptibilitymetal-water interfaceadsorption structuredensity functional perturbation theoryfinite electric fielddesorption activation energy (keywords of the paper, from OpenAlex)
Category: Electronic structure (solid state physics)
References: Phys. Rev. Mater. 7, 115803 (2023).
Related software: Quantum Espresso
Contact: haruyama__at__issp.u-tokyo.ac.jp (Please replace __at__ with @.)

Paper and citation

If you use this data, please cite the following paper.

Jun Haruyama, Toshiki Sugimoto, and Osamu Sugino, "First-principles study of water adsorption monolayer on Pt(111): Adsorption energy and second-order nonlinear susceptibility", Physical Review Materials 7(11) (2023). https://doi.org/10.1103/PhysRevMaterials.7.115803

Show BibTeX

@article{Haruyama_2023, title={First-principles study of water adsorption monolayer on Pt(111): Adsorption energy and second-order nonlinear susceptibility}, volume={7}, ISSN={2475-9953}, url={http://dx.doi.org/10.1103/physrevmaterials.7.115803}, DOI={10.1103/physrevmaterials.7.115803}, number={11}, journal={Physical Review Materials}, publisher={American Physical Society (APS)}, author={Haruyama, Jun and Sugimoto, Toshiki and Sugino, Osamu}, year={2023}, month=Nov }

Bibliographic details and the open-access link are from OpenAlex; the BibTeX is from doi.org (as registered by the publisher).

Links

💻 Open repository 📦 Download ZIP

README

Pt111_H2O-monolayer

About

This is the QE input data (pwscf.x and ph.x) of Pt(111)/H2O adsorption system including √3x√3 √37×√37, √39x√39 cells.

License, Copyright

CC BY 4.0

Riference

Phys. Rev. Mater. 7, 115803 (2023).

Usage

Using git

git clone https://isspns-gitlab.issp.u-tokyo.ac.jp/j-haruyama/Pt111_H2O-monolayer.git

On browser

Click the download button of this project.

Folder structure

  |--LICENSE         
  |--README.md       
  |
  |--QE_input
    |
    |--PSEUDO
    |
    |--relax
      |
      |--ice-Ih
      |
      |--2r3x2r3_H2O
      |
      |--r3xr3_2H2O
        |
        |--Hdown
        |--Hup
      |
      |--r39xr39
        |
        |--6ring
        |--57ring
      |
      |--r37xr37
        |
        |--57ring
    |
    |--phonon
      |
      |--r3xr3_Hdown
        |
        |--PBE
        |--vdW-DF
        |--vdW-DF2-B86R
      |
      |--r39xr39_57ring
        |
        |--PBE
        |--vdW-DF
        |--vdW-DF2-B86R
      |
      |--r37xr37_57ring
        |
        |--PBE
        |--vdW-DF
        |--vdW-DF2-B86R
  |
  |--FIG_data
    |
    |--fig1
    |
    |--fig2
    |
    |--fig3
    |
    |--fig4
    |

Contact

Jun Haruyama (haruyama__at__issp.u-tokyo.ac.jp)

please replace __at__ by @.

Source: https://isspns-gitlab.issp.u-tokyo.ac.jp/j-haruyama/Pt111_H2O-monolayer README

Activity

UpdatedLast updated: 2024-01-09 (3 years ago)