Formic acid adsorption (building supercell)

Introduction

This example is used to demonstrate the functionality of building supercell and multilayer slab with formic acid on Cu-doped Pt substrate, contributed by RxChen.

Inputs

The content of input file is as follow:

StrucInfo:
  struct:
    element: Au
    lattice_type: fcc
    lattice_constant: 4.16
    facet: ['111']
    supercell: [6,6]
    layers: 8
    dope:
    Cu: ['1']

Model:
  ads:
    - ['HCOOH',1]

In the directory where the yaml file is located, use the command line to enter htmat ads to generate 4 vasp structure files.

Results

4 vasp structure files are generated. The visualization results generated by VESTA are as follow:

One of these visualizations are shown here

Top view

Front view

Main view