Pathways for oxygen adsorption on single-wall carbon nanotubes
- 30 September 2003
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 68 (11)
- https://doi.org/10.1103/physrevb.68.115435
Abstract
Effects of oxygen adsorption on the structural and transport properties of single wall carbon nanotubes (SWCN's) are investigated in detail using ab initio and generalized tight-binding molecular-dynamics methods. We find that the oxygen-SWCN interaction depends strongly on the spin configuration which, in turn, specifies oxygen's adsorption pathway. In the case of a single oxygen, the most stable adsorption site is one in which the O atom sits on a C-C bridge, breaking the underlying C-C bond. For the O-2 molecule, the adsorption geometry is found to depend sensitively on the curvature of the nanotube. Our calculations also show that the transport properties of nanotubes are significantly affected by the presence of oxygen.This publication has 23 references indexed in Scilit:
- The Effect of Gas Adsorption on the Field Emission Mechanism of Carbon NanotubesJournal of the American Chemical Society, 2002
- Theoretical Study of Oxygen Adsorption on Graphite and the (8,0) Single-walled Carbon NanotubeThe Journal of Physical Chemistry B, 2001
- Why Alkali-Metal-Doped Carbon Nanotubes Possess High Hydrogen UptakeNano Letters, 2001
- Generalized tight-binding molecular dynamics scheme for heteroatomic systems: Application to SimCn clustersThe Journal of Chemical Physics, 2001
- Hydrogen Interaction with Single-Walled Carbon Nanotubes: A Combined Quantum-Mechanics/Molecular-Mechanics StudyNano Letters, 2001
- Growing Y-junction carbon nanotubesNature, 1999
- Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentialsTheoretical Chemistry Accounts, 1997
- Optimized structures of C60O and C60O2 calculated by a damped molecular dynamics optimization schemeChemical Physics Letters, 1993
- Reaction of C60 with Dimethyldioxirane—Formation of an Epoxide and a 1,3‐Dioxolane DerivativeAngewandte Chemie International Edition in English, 1992
- Synthesis and characterization of C60O, the first fullerene epoxideJournal of the American Chemical Society, 1992