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“School of Nano-Sciences”

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Paper   IPM / Nano-Sciences / 13748
School of Nano Science
  Title:   Study of titanium adsorption on perfect and defected BC3 nanotubes using density functional theory
1.  Seifollah Jalili
2.  Mojdeh Akhavan
3.  Jeremy Schofield
  Status:   Published
  Journal: Molecular Physics
  No.:  7
  Vol.:  11
  Year:  2013
  Pages:   888 - 895
  Publisher(s):   Taylor & Francis
  Supported by:  IPM
Density functional theory calculations were used to study the titanium (Ti) adsorption on perfect and defected(4,0) BC3 nanotubes, considering Stone–Wales and vacancy defects. The binding energy values for these nanotubes were larger than the corresponding values for carbon nanotubes. The charge transfer from the Ti atom to nanotube was observed for all systems studied. The most exothermic binding process occurred for the Ti adsorption on a native VB defect, which showed minimum structural deformation with respect to a perfect BC3 tube. In the case of a nanotube with a reconstructed carbon vacancy, the adsorption of Ti generated a half-metallic anti-ferromagnet. The results obtained in this paper are relevant for spintronics and hydrogen adsorption applications.

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