A Reasonable Criterion of Reactivities at the Defective Region of Single-Walled Carbon Nanotubes

摘要

Defect directional curvature KD-def was proposed as a reasonable criterion for the reactivities and adduct structures at the defective region of single-walled carbon nanotubes (SWCNTs). B3LYP/6-31G* calcWations for the [2 + 1] and [1 + 1] additions of a series of 11-layer (n, n) (n = 4-8) and six-layer (10,0) SWCNTs with Stone-Wales defects showed that the KD-def or it, mean KM-def was a good index to judge the adduct structures and the reactivities. Adducts of the [2 + 1] additions were divided into two types: one was the adduct with the C-X-C configuration and corresponding to the large KD-def and the large binding energy, and another was the adduct with the closed -3MR structure and corresponding to the small KD-def and the small binding energy. It must be pointed out that, besides mainly relying on the KD-def, the adduct structures and the reactivities of the [2 + 1] additions had been weakly affected by topologic structures. The calculated results for the [1 + 11 additions of the 11-layer (5,5) SWCNT with defect A revealed that the binding energies monotonously increased with the KM-def. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 668-678, 2009