skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Electronic Structures and Energetics of [5,5] and [9,0] Single-Walled Carbon Nanotubes

Abstract

Standard enthalpies of formation, ionization potentials, electron affinities, and band gaps of finite length [5,5] armchair and [9,0] zigzag single-walled carbon nanotubes (SWNTs) capped with C30 hemispheres obtained by halving the C60 fullerene have been computed at the B3LYP/6-311G* level of theory. Properties of SWNTs are found to depend strongly on the tube length and, in the case of the [9,0] zigzag species, on the relative orientation of the caps. The metallic character of an uncapped infinite length [5,5] armchair SWNT manifests itself in the oscillatory dependence of the properties of capped finite length tubes on their size. An infinite-length [9,0] zigzag SWNT is predicted to be a semiconductor rather than a metal irrespective of the presence of caps. The present results underscore the slow convergence of SWNT properties with respect to the tube length and uncover small but significant radial distortions along the long axes of SWNTs.

Authors:
; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
15010391
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 124; Journal Issue: 28; Other Information: PBD: 17 Jul 2002; Journal ID: ISSN 0002-7863
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CARBON; ELECTRONIC STRUCTURE; FULLERENES; IONIZATION POTENTIAL; NANOTUBES; ORIENTATION; FORMATION HEAT; ELECTRONS; AFFINITY; ENERGY GAP; ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY

Citation Formats

Cioslowski, Jerzy, Rao, Niny, and Moncrieff, David. Electronic Structures and Energetics of [5,5] and [9,0] Single-Walled Carbon Nanotubes. United States: N. p., 2002. Web. doi:10.1021/ja0126879.
Cioslowski, Jerzy, Rao, Niny, & Moncrieff, David. Electronic Structures and Energetics of [5,5] and [9,0] Single-Walled Carbon Nanotubes. United States. doi:10.1021/ja0126879.
Cioslowski, Jerzy, Rao, Niny, and Moncrieff, David. Wed . "Electronic Structures and Energetics of [5,5] and [9,0] Single-Walled Carbon Nanotubes". United States. doi:10.1021/ja0126879.
@article{osti_15010391,
title = {Electronic Structures and Energetics of [5,5] and [9,0] Single-Walled Carbon Nanotubes},
author = {Cioslowski, Jerzy and Rao, Niny and Moncrieff, David},
abstractNote = {Standard enthalpies of formation, ionization potentials, electron affinities, and band gaps of finite length [5,5] armchair and [9,0] zigzag single-walled carbon nanotubes (SWNTs) capped with C30 hemispheres obtained by halving the C60 fullerene have been computed at the B3LYP/6-311G* level of theory. Properties of SWNTs are found to depend strongly on the tube length and, in the case of the [9,0] zigzag species, on the relative orientation of the caps. The metallic character of an uncapped infinite length [5,5] armchair SWNT manifests itself in the oscillatory dependence of the properties of capped finite length tubes on their size. An infinite-length [9,0] zigzag SWNT is predicted to be a semiconductor rather than a metal irrespective of the presence of caps. The present results underscore the slow convergence of SWNT properties with respect to the tube length and uncover small but significant radial distortions along the long axes of SWNTs.},
doi = {10.1021/ja0126879},
journal = {Journal of the American Chemical Society},
issn = {0002-7863},
number = 28,
volume = 124,
place = {United States},
year = {2002},
month = {7}
}