Modelling the metal-on-top effect for Pd clusters on the MgO{100} substrate

Area of Science:

• Materials Science
• Surface Science
• Computational Chemistry

Background:

• Accurate modeling of metal cluster adhesion on oxide surfaces is crucial for understanding catalysis and thin-film growth.
• Previous models for palladium (Pd) clusters on magnesium oxide (MgO{100}) exhibited bias due to neglecting the
• metal-on-top
• effect.

Purpose of the Study:

• To develop a novel empirical model for Pd cluster adhesion on MgO{100} substrates.
• To correct the known bias in existing models by incorporating the
• metal-on-top
• phenomenon.
• To provide a reliable potential for molecular dynamics simulations.

Main Methods:

• Parametrization of the empirical model using density-functional theory (DFT) calculations.
• Investigation of MgO-supported Pd clusters with sizes up to 80 atoms.
• Ensuring the potential is continuous for direct use in simulations.

Main Results:

• A new empirical model for Pd cluster adhesion on MgO{100} was successfully developed.
• The model accurately accounts for the
• metal-on-top
• effect, improving adhesion predictions.
• The developed potential is continuous and suitable for molecular dynamics simulations.

Conclusions:

• The novel empirical model offers a more accurate description of palladium cluster adhesion on MgO{100} surfaces.
• This advancement is significant for computational materials science and nanotechnology.
• The model's continuity facilitates its application in large-scale molecular dynamics studies.