The chemistry of HN3 on Ge(1 0 0)-2×1: a theoretical study

The chemistry of HN3 on the Ge(1 0 0)-2×1 surface has been investigated by means of first-principle density functional cluster model calculations. The calculations revealed three possible reaction pathways for HN3 reaction with the surface dimer. Based on the predicted energetics, a conclusion can be made that at low temperatures HN3 can either undergo barrierless 1,3-dioplar cycloaddition onto the surface dimer, resulting in a 5-member-ring metallocyclic surface species, or adsorb molecularly via its HN-end, forming a dative N→Ge bond with the buckled-down Ge atom of the surface dimer.