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

	Nanotech 2002 Vol. 2 Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology Chapter 16: Materials and Nanostructures Studies
	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, US
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.
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ISBN:	0-9708275-6-3
Pages:	504
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