Theoretical study on reactions of alkene molecules on H-terminated Si(1 1 1): Density functional theory and ab initio molecular dynamics

A study on mechanisms of radical initiated surface chain reaction of ethylene molecule on the H-terminated Si(1 1 1) has been carried out by using density functional theory and ab initio molecular dynamic methods. On Si(1 1 1) surface, one of the crucial steps of the surface chain reaction, namely, the abstraction of a H atom from a nearby surface hydride unit, is found to have a somewhat smaller activation energy from the nearest silicon site than from the next nearest silicon site. Ab initio molecular dynamics shows that the H-abstraction on Si(1 1 1) surface is very easy to be obtained from the transition state.