| Abstract
| - The 1,3-dipolar cycloadditions (1,3-DCs) of a series of 1,3-dipolar molecules onto the C(100)-2 × 1surface have been investigated by means of hybrid density functional B3LYP method in combinationwith cluster model approach. It was found that 1,3-DCs on the C(100)-2 × 1 surface are morefavorable over their molecular analogues both thermodynamically and kinetically. The enhancementof the reactivity on the surface due to the reduced overlap between the pπ orbitals of the surfaceCC dimer should be important for the semiconductor industry because it might lead to abreakthrough in the fabrication of diamond films at low temperature.
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