TMA (Cu111)

Introduction

This example is mainly about adsorption of Al(CH3)3 molecule on the Cu111 facet, contributed by the developers of the project.

Inputs

The content of input file is as follow:

StrucInfo:
  struct:
    element: Cu
    lattice_type: fcc
    lattice_constant: 3.58
    facet: ['111']
    dope:
    Cu: [0]

Model:
  ads:
    - [s: 'C[Al](C)C',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

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