TY - JOUR
T1 - A theoretical study of HN3 reaction with the C(1 0 0)- 2×1 surface
AU - Lu, Xin
AU - Fu, Gang
AU - Wang, Nanqin
AU - Zhang, Qianer
AU - Lin, Ming-Chang
PY - 2001/8/3
Y1 - 2001/8/3
N2 - The reaction of HN3 with the C(100)-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(100) surface by means of 1,3-dipolar cycloadditions.
AB - The reaction of HN3 with the C(100)-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(100) surface by means of 1,3-dipolar cycloadditions.
UR - http://www.scopus.com/inward/record.url?scp=0000245094&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(01)00708-4
DO - 10.1016/S0009-2614(01)00708-4
M3 - Article
AN - SCOPUS:0000245094
SN - 0009-2614
VL - 343
SP - 212
EP - 218
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -