Titanium coverage on a single-wall carbon nanotube: molecular dynamics simulations

Oymak H., Erkoc F.

CHEMICAL PHYSICS, vol.300, pp.277-283, 2004 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 300
  • Publication Date: 2004
  • Doi Number: 10.1016/j.chemphys.2004.02.013
  • Journal Name: CHEMICAL PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.277-283
  • Middle East Technical University Affiliated: No


The minimum energy structures of Ti covered (8,0) single-wall carbon nanotube (SWNT) have been investigated theoretically. Using available experimental data and the results of density functional theory calculations, we first parametrized a reliable empirical many-body potential energy function (PEF) for the CTi binary system. The PEF used in the calculations includes two- and three-body atomic interactions. Then performing molecular dynamics simulations at 1 and 300 K, we obtained the minimum-energy configurations for Ti covered (8,0)-SWNT. The configurations reported here include low and high coverage of Ti on nanotubes. We have found that one layer of Ti did not distort the nanotube significantly, whereas two-layer coverage showed an interesting feature: the second layer of Ti pushed the first layer inside the wall of nanotube, but the general shape of the nanotube was not affected so much. (C) 2004 Elsevier B.V. All rights reserved.