Understanding the chemistry of BNNT is a crucial step toward their ultimate prac- tical use. A comparative study of Reactions A (ASWCNT (5,5) and CCl2) and B (ASWBNNT (5,5) and CCl2) have been performed by using ONIOM (B3LYP/6-31G: AM1) method in Gaussian03 program package. The results show that (1) the two reactions are both exothermic; (2) the mechanism of Reaction B is a two-step mechanism; (3) the difference in energy barriers suggests that the reaction of CCl2 with BNNT is easier than with CNT; (4) in reaction B, CCl2 prefers to attack the boron atom of BNNT first.
The reaction mechanism between CCl2 and armchair single-walled carbon nanotu- bes (ASWCNTs) (3,3) and (4,4) has been studied by semiempirical AM1 and ab initio methods. The activation barriers of CCl2 adding to ASWCNT (3,3) and (4,4) are computed and compared. The lower barrier of CCl2 forms cycloaddition isomer on (3,3) maybe because the strain energy of (3,3) is larger than that of (4,4). Our theoretical results are consistent with the experimental results.
LI Rui-Fang SHANG Zhen-Feng XU Xiu-Fang WANG Gui-Chang
