A theoretical study of HN3 reaction with the C(100)-2 x 1 surface
- 化学化工－已发表论文 
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 revealed the following: (i) HN3 undergoes dissociative adsorption on the surface, forming C-N-3 and C-H surface species. The predicted reaction energy and the barrier height are -61.0 and 2.5 kcal/mol, respectively; (ii) N-2 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(100) surface by means of 1,3-dipolar cycloadditions. (C) 2001 Elsevier Science B.V. All rights reserved.