Are stone-wales defect sites always more reactive than perfect sites in the sidewalls of single-wall carbon nanotubes?
Density functional computations show, in contrast to general assumptions, that the reactions at the 7-7 ring fusions of Stone-Wales defects in the sidewalls of armchair (5,5) single-wall carbon nanotubes are much less exothermic than reactions at perfect sites. In addition, the peripheral 5-6 and 6-7 ring fusions of the defect are much more reactive.
Lu
Xin
X
State Key Laboratory of Physical Chemistry of Solid Surface & Center for Theoretical Chemistry, Department of Chemistry, Xiamen University, Xiamen 361005, China. xinlu@xmu.edu.cn
Chen
Zhongfang
Z
Schleyer
Paul v R
Pv