A reactive molecular dynamic simulation of oxidation of a silicon nanocluster

This study presents an atomic level of molecular dynamic simulation of oxidation of silicon nanoparticle in use of a reactive force field (ReaxFF). The oxidation dynamics is revealed through the energy release, bond evolution and oxygen exchange processes. The oxidation is found to proceed in the manner of evolution of silicon–oxygen bond configuration, accompanied by the oxygen exchange process. The heat of reaction and the activation energy of the bond transformation process are also estimated, which indicates the capability of ReaxFF in the simulation of energetic materials.