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Paper   IPM / Nano-Sciences / 13741
School of Nano Science
  Title:   Study of atomic and molecular oxygen chemisorption on BC3 nanotubes with Stone-Wales defects using density functional theory
1.  Seifollah Jalili
2.  Elaheh Hosseinzadeh
3.  Jeremy Schofield
  Status:   Published
  Journal: chem. phys.
  No.:  June 2014
  Vol.:  438
  Year:  2014
  Pages:   16-22
  Publisher(s):   Elsevier B.V.
  Supported by:  IPM
Density functional theory calculations are used to study the adsorption of chemical species including oxygen atom and oxygen molecule on the perfect and defective BC3 nanotubes. Stone-Wales topological defects with four different bond rotations have been examined. The adsorption of atomic oxygen is exothermic in all cases, while for the molecular oxygen, some sites showed endothermic adsorption. Comparative studies on the adsorption of these chemical species shows the maintenance of semiconductive behavior of nanotubes, except for one of the systems, the defected nanotube with a circumferential C-C bond rotation. In this system, the adsorption of molecular oxygen generates a halfmetallic antiferromagnet. The results obtained in this paper are relevant for chemical sensing and spintronics applications.

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