Irle S., Morokuma K.
Emory University, US
Keywords: density functional theory, IMOMO, oxidized carbon nanotubes, pristine, structural modifications, [n]cyclacenes
The molecular and electronic structures of pristine and oxidized [n]cyclacenes (n=6,12) as building element of (n,0) carbon nanotubes have been theoretically investigated. Geometry optimizations have been performed at the B3LYP/6-31G density functional level of theory. For larger systems with three fused [12]cyclacene macrocycles we used the integrated MO-MO (IMOMO) B3LYP/6- 31G:RHF/STO-3G level of theory. Reaction products of 1,2- and 1,4-cycloaddition reactions of oxygen atoms with the carbon skeleton served as simple model systems for oxidized systems. The calculated oxidized structures exhibit characteristic deformations as a consequence of change in carbon hybridization, leading to relaxation of ring strain in areas further away from the area of chemical modification.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Published: April 22, 2002
Pages: 478 - 481
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9708275-6-3