Nanotech 2002 Vol. 2
Nanotech 2002 Vol. 2
Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology

Materials and Nanostructures Studies Chapter 16

The Structures of Carbon Nanotubes in their Pristine and Oxidized Form: A quantum chemical model study

Authors: S. Irle and K. Morokuma

Affilation: Emory University, United States

Pages: 478 - 481

Keywords: structural modifications, pristine and oxidized carbon nanotubes, [n]cyclacenes, IMOMO, density functional theory

Abstract:
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.

The Structures of Carbon Nanotubes in their Pristine and Oxidized Form: A quantum chemical model study

ISBN: 0-9708275-6-3
Pages: 504