A theoretical study of HN3 reaction with the C(1 0 0)-2×1 surface

The reaction of HN3 with the C(1 0 0)-2×1 surface has been investigated by means of density functional cluster model calculations. The calculations revealed the following: (i) HN3 undergoes dissociative adsorption on the surface, forming CN3 and CH surface species. The predicted reaction energy and the barrier height are −61.0 and 2.5 kcal/mol, respectively; (ii) N2 elimination from surface azide leads to the formation of HCNC< surface species; (iii) The 1,3-dipolar cycloaddition of HN3 onto surface dimer is kinetically less favorable than the dissociative chemisorption. This finding, however, suggests the plausibility of functionalizing the C(1 0 0) surface by means of 1,3-dipolar cycloadditions.