A new analytical potential energy surface for the adsorption system CO/Cu(100)

Area of Science:

• Surface science
• Computational chemistry
• Materials science

Background:

• Carbon monoxide adsorption on copper Cu(100) is crucial for catalysis.
• Existing analytical potential energy surfaces have limitations in accurately representing electronic structure data.

Purpose of the Study:

• To develop a new, accurate analytical representation of the potential energy surface for CO adsorption on Cu(100).
• To improve the description of adsorption sites, desorption energies, and diffusion barriers.

Main Methods:

• Review of existing electronic structure data.
• Development of a new global analytical potential energy surface using nonlinear parameter adjustment.
• Six-dimensional variational calculations for vibrational properties.

Main Results:

• A new analytical potential energy surface was derived, offering better agreement with electronic structure data.
• Identified a "top" adsorption site with specific bond distances.
• Calculated desorption energy (0.76 eV) and lateral diffusion barrier (33 meV).
• Anharmonic vibrational frequencies agree well with experimental data.

Conclusions:

• The new potential energy surface is a more general and accurate representation for CO/Cu(100).
• The model shows improved agreement with experimental and theoretical data.
• The analytical representation is suitable for studying other diatomic molecule adsorption processes.