Passivation effect of allylamine molecule on the electronic structure of a Si(001) − (2 × 1) surface

► Selectivity of Si surface toward amino and ethenyl groups in the allylamine molecule was examined with DFT calculations. ► The bifunctional allylamine attached to the surface through the amino group by breaking the N-H bond. ► NEB calculations were performed for determining the stable position of CC bond on the surface. ► According to the NEB, parallel position of the CC bond was more favorable than the uprigth one. ► Also DOS calculations showed that the clean Si surface was passivated by the adsorption of allylamine.