Room temperature dynamics of atomic clusters adsorbed on graphene: a machine-learning force field molecular dynamics...

Area of Science:

• Materials Science
• Condensed Matter Physics
• Surface Science

Background:

• Clusters on graphene can modify electronic and spin properties via proximity interactions.
• At room temperature, adsorbed clusters exhibit high surface mobility on graphene.

Purpose of the Study:

• To investigate the diffusion dynamics of gold clusters (Au3 and Au6) on graphene surfaces.
• To determine the impact of surface defects (carbon vacancies) and common fabrication residues (methyl methacrylate) on cluster mobility.

Main Methods:

• Utilized first-principles molecular dynamics simulations.
• Studied size-selected gold clusters (n=3, 6) on pristine and modified graphene.

Main Results:

• Gold clusters are diffusive on pristine graphene.
• Carbon vacancies significantly suppress cluster diffusion, anchoring them to the defect site.
• Resist residues like methyl methacrylate also strongly reduce cluster mobility.

Conclusions:

• Surface modifications, such as vacancies and residues, are effective in immobilizing gold clusters on graphene.
• Controlling cluster diffusion is key for tailoring graphene's properties in nanoscale devices.