A theoretical study of HN3 reaction with the C(100)-2 x 1 surface

The reaction of HN3 with the C(100)-2 x 1 surface has been investigated by means of density functional cluster model calculations. The calculations re vealed the following: (i) HN3 undergoes dissociative adsorption on the surf ace, forming C-N-3 and C-H surface species. The predicted reaction energy a nd the barrier height are -61.0 and 2.5 kcal/mol, respectively; (ii) N-2 el imination from surface azide leads to the formation of H-C-N=C < surface sp ecies; (iii) The 1,3-dipolar cycloaddition of HN3 onto surface dimer is kin etically less favorable than the dissociative chemisorption. This finding, however, suggests the plausibility of functionalizing the C(100) surface by means of 1,3-dipolar cycloadditions. (C) 2001 Elsevier Science B.V. All ri ghts reserved.