Paper Title:
Ab Initio Simulations of the Nucleation of Single-Walled Carbon Nanotubes
  Abstract

We investigated the nucleation of SWNTs and the role of metallic catalyst using firstprinciples calculations. To avoid dangling bonds a closed cap forms on a metal surface. 6 pentagonal rings are introduced into the cap, which reduces the strain energy. A unique tube chirality then grows from the cap, which is controlled by the metal lattice at the nucleation stage. We found that chirality of nanotubes affects the bond energies, including dangling bonds, carbon-carbon bonds & carbonmetal bonds.

  Info
Periodical
Solid State Phenomena (Volumes 121-123)
Edited by
Chunli BAI, Sishen XIE, Xing ZHU
Pages
1037-1040
DOI
10.4028/www.scientific.net/SSP.121-123.1037
Citation
L. Li, S. Reich, J. Robertson, "Ab Initio Simulations of the Nucleation of Single-Walled Carbon Nanotubes", Solid State Phenomena, Vols. 121-123, pp. 1037-1040, 2007
Online since
March 2007
Export
Price
$35.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Nataliya A. Sakharova, André F.G. Pereira, Jorge M. Antunes, José Valdemar Fernandes
Abstract:The study of the mechanical behaviour of single-walled carbon nanotube heterojunctions has been carried out, implementing nanoscale continuum...
73
Authors: G.R. Ahmed Jamal, M. Rezanur Islam, M. Adnan Rahman, J. Ferdous Meem, R. Akter Sathie
Chapter 6: Nanomaterials and Nanotechnologies
Abstract:In this work, effect of chirality on gas adsorption property of semiconducting single-wall carbon nanotubes (SWCNTs) is reported for the...
248
Authors: Nataliya A. Sakharova, André F.G. Pereira, Jorge M. Antunes, José Valdemar Fernandes
Abstract:The mechanical behaviour of non-chiral multi-walled carbon nanotubes under tensile and bending loading conditions was investigated. For this...
106