Authors: M. Sawangphruk, J. Sirijaraensre, P. Pantu and J. Limtrakul
Affilation: Kasetsart University, Thailand
Pages: 442 - 445
Keywords: single-walled carbon nanotube, ozone, ONIOM, ozonization
Since the discovery in 1991, single-walled carbon nanotubes (SWNTs) have been investigated for numerous potential applications in nanotechnology. However, the insolubility and high chemical stability obstruct the purification and the applications of the nanotubes. The key to solve this problem may be the chemical functionalization of SWNTs by introducing new physical and chemical properties and increasing solubility. Many reactions have been reported experimentally and theoretically for the functionalization of the carbon nanotubes. One of the most facile reactions is the 1,3-dipolar cycloaddition of ozone. Several theoretical works have been carried out to understand this reaction. Yumura et al. revealed that the geometrical and electronic properties of the finite-length armchair SWNTs exhibit an oscillatory behavior depending on the length of the nanotubes. In contrast, the properties of the zigzag SWNTs are not dependent on the length of the tubes. It is, therefore, of interest to investigate the reactivity of finite-length carbon nanotubes. To the best of our knowledge, there have been no reported theoretical studies on the effect of finite-length carbon nanotubes on the chemical reaction of ozone.