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Paper   IPM / Nano-Sciences / 13740
School of Nano Science
  Title:   First principles study on energetic, structural, and electronic properties of defective g-C3N4-zz3 nanotubes
1.  Seifollah Jalili
2.  Farzad Molani
3.  Jeremy Schofield
  Status:   Published
  Journal: Journal of Theoretical and Computational Chemistry
  No.:  4
  Vol.:  13
  Year:  2014
  Pages:   1450021(1-12)
  Publisher(s):   World Scienti¯c Publishing Company
  Supported by:  IPM
The energetic, electronic and structural properties of defective g-C3N4-zz3 nanotubes are considered based on spin-polarized density-functional theory calculations. Nine basic system types with vacancy defects are characterized by their stabilization energies and band gaps. It is found that the nitrogen atom denoted as N3 is the most favorable atom for a vacancy defect. In all cases, local bond reconstruction occurs in the presence of vacancy defects. The role of C/N bond rotations on the above properties has been also investigated. The results show that N1-C3 bond rotation is the most favorable rotational defect. In addition, the electronic properties of the semiconducting g-C3N4-zz3 nanotube with defects have been studied using band structure and density of states plots.

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