AVS 46th International Symposium
    Topical Conference on Emerging Opportunities and Issues in Nanotubes and Nanoelectronics Thursday Sessions
       Session NT+NS+EM+MS-ThA

Paper NT+NS+EM+MS-ThA6
Quantum Chemistry Study of Carbon Nanotube Fluorination

Thursday, October 28, 1999, 3:40 pm, Room 6C

Session: Nanotubes: Functionalization and Metrology
Presenter: R.L. Jaffe, NASA Ames Research Center
Correspondent: Click to Email
Quantum chemistry calculations are carried out to characterize the products of fluorination reactions of C@sub 60@, C@sub 70@ and carbon nanotubes. The calculations utilize density functional theory with a widely used hybrid nonlocal functional (B3LYP-DFT). C@sub 60@ is known to readily undergo reaction with molecular fluorine to form C@sub 60@F@sub n@ with n<44. C@sub 60@F@sub 18@ and C@sub 60@F@sub 36@ are the predominate products. C@sub 70@ also is known to undergo similar reaction, but the products have not been completely characterized. Less is known about the possibility of fluorinating nanotubes. However, it has been conjectured that highly fluorinated nanotubes may have attractive chemical and dielectric properties. Fluorination of C@sub 60@ and C@sub 70@ is used to benchmark the calculations for nanotubes. Previous studies have demonstrated that polycyclic aromatic hydrocarbons with an externally constrained curvature are good model molecules for studying the functionalization reactions of single-walled carbon nanotubes. Reaction is likely if the products are energetically stable and any activation energy barriers are small. Initial studies for C@sub 60@ and (10,10) nanotubes have shown that the difluoronated products are quite stable and the fluorination reaction is highly exothermic.