Theoretical Study on the Reaction Mechanism between Dichlorocarbene and Armchair Single-walled Carbon Nanotubes

1 INTRODUCTION Carbon nanotubes have many potential applica- tions due to their unique structures and properties1～4]. Physicists have been studying their electrical, me- chanical and other properties since their discove- ries5, 6]. Recently, chemists are interested in carbon nanotubes because their properties can be altered by chemical functionalization7～14], and these functiona- lized nanotubes can undergo further chemical trea- tment. So the potential application range of such na- …

Theoretical Study on the Reaction Mechanism between Dichlorocarbene and Armchair Single-walled Carbon Nanotubes

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.