Formic acid adsorption (SMILES)

Introduction

This example is mainly about adsorption of formic acid on the surface of Cu-doped Au, contributed by the developers of the project.

Inputs

The content of input file is as follow:

StrucInfo:
  struct:
    element: Au
    lattice_type: fcc
    lattice_constant: 4.16
    facet: ['111']
    dope:
    Cu: ['b1']

Model:
  ads:
    - [s: 'C(=O)O',1]

In the directory where the yaml file is located, use the command line to enter htmat ads to generate 9 vasp structure files.

Results

9 vasp structure files are generated. The visualization result generated by VESTA are as follow:

Three of these visualizations are shown here