Dataset for "Measuring competing outcomes of a single-molecule reaction reveals classical Arrhenius chemical kinetics"

Toluene molecules chemisorbed on the Si(111)-7x7 surface at room temperature are induced to react, one at a time, by the tunnelling current of a scanning tunnelling microscope: the molecule either desorbs, or switches to an adjacent surface site. Above a voltage threshold set by the electronics structure of the molecule, we see that the branching ratio between these two outcomes is dependent on the excess energy the exciting electron carries.

Using known values and ab inito DFT calculations support our findings, a simple Arrhenius model is developed to describe the intermediate physisorbed state that leads to either desorption or site-switching. We conclude that the excess energy of the exciting electron leads to a heating of the intermediate physisorbed state and hence, via their energy barrier and pre-factors, gives control over the two reaction outcomes.