Sidewall oxidation and complexation of carbon nanotubes by base-catalyzed cycloaddition of transition metal oxide: A theoretical prediction
Date
2002-09-28Author
Lu, X
吕鑫
Tian, F
Feng, YB
Xu, X
徐昕
Wang, NQ
Zhang, QE
张乾二
Collections
- 化学化工-已发表论文 [14469]
Abstract
By means of a two-layered ONIOM (B3LYP/LANL2DZ:UFF) approach, we predicted the viable oxidation of the sidewalls of single-wall carbon nanotubes by transition metal oxide (OsO4), which gives rise to osmate ester adducts on the nanotube sidewall. We believe that the as-formed osmate ester adducts can be a good starting point for further functionalization, hence, introducing high flexibility to carbon nanotubes for further manipulations for various potential applications.