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

The minimum energy structures of titanium covered finite-length C(8,0) singlewall carbon nanotubes (SWNT) have been investigated. We first parameterized an empirical potential energy function (PEF) for the CTi system. The PEF used in the calculations includes two- and three-body atomic interactions. Then, performing molecular dynamics simulations, we obtained the minimum-energy configurations for titanium covered SWNTs. The reported configurations include low and high coverage of Ti on SWNTs. We saw 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, but the general shape of the nanotube was not affected so much