Molecular Dynamics Simulation of the Interfacial Properties and Reactivity of Bare and Oxide Coated Aluminum Nanoclusters

摘要

The air oxidation of pure and alumina coated aluminum nanoparticles, along with the structural and interfacial properties of these structures were studied using charge transfer molecular dynamics simulation. The surface tension of pure Al clusters was found to be very size sensitive, decreases with decreasing cluster size, and shows a maximum near the melting point. The oxide coating imposes a very high positive pressure on the core aluminum, and negative pressure on the oxide shell. Finally the particle temperature of the partially coated structure was found to increase with increasing air pressure and was retarded by the presence of an oxide coating. For higher pressures studies evaporation of molecular fragments was observed.