Molecular Dynamics Simulation of Platinum Particles Between Graphite Walls

Abstract

We report preliminary molecular dynamics simulations results for platinum atoms confined between two parallel graphite surfaces. The system shows phase transition characteristics corresponding to a second order transition. Significant structural changes are also observed in the range of temperature studied. We have also investigated the effects of two dfferent Pt-wall interaction potentials: the 9-3 form suggested by Crowell and the 10-4 form originally proposed by Steele. The results show that the two systems have rather different structural characteristics but similar thermodynamic behavior.

Key Words:

• Molecular dynamics
• platinum
• carbon/graphite wall
• adsorption