@inproceedings{c44a303519444a69bf7ae63d9f5607b9,
title = "The structures of carbon nanotubes in their pristine and oxidized form: A quantum chemical model study",
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-cycIoaddition 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.",
keywords = "Density functional theory, IMOMO, Pristine and oxidized carbon nanotubes, Structural modifications, [n]cyclacenes",
author = "S. Irle and K. Morokuma",
year = "2002",
language = "English",
isbn = "0970827563",
series = "2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002",
pages = "478--481",
editor = "M. Laudon and B. Romanowicz",
booktitle = "2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002",
note = "2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002 ; Conference date: 21-04-2002 Through 25-04-2002",
}