Molecular dynamics simulation of CH3 interaction with Si(1 0 0) surface

Molecular dynamics simulations of the CH3 interaction with Si(1 0 0) were performed using the Tersoff–Brenner potential. The H/C ratio obtained from the simulations is in agreement with available experimental data. The results show that H atoms preferentially react with Si. SiH is the dominant form of SiHx generated. The amount of hydrogen that reacts with silicon is essentially energy-independent. H atoms do not react with adsorbed carbon atoms. The presence of C–H bonds on the surface is due to molecular adsorption.