Reaction mechanism of cis-1,3-butadiene addition to the Si(100)-2 X 1 surface

A finite temperature ab inito molecular dynamics (AIMD) study is undertaken using forces obtained 'on the fly' from electronic structure calculations to investigate the addition product distribution as well as the underlying mechanistic aspects of the reaction. The method highlights the predominance of a stepwise zwitterionic mechanism governing addition product formation on the Si(100)-2 X 1 surface.