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Employing ONIOM calculations to investigate the abilities of simple and N, B, S-doped carbon nanotubes in sensing of carbon monoxide
  • Hossein Tavakol,
  • Fahimeh Hassani,
  • Dana Shahabi
Hossein Tavakol
Isfahan university of technology
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Fahimeh Hassani
Isfahan university of technology
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Dana Shahabi
Isfahan university of technology
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Abstract

In this work, geometries, stabilities and electronic properties of carbon monoxide (CO) molecule as an adsorbent on simple carbon nanotube (CNT) and N, B, S-doped carbon nanotubes (NCNT, BCNT and SCNT) with parallel and perpendicular configurations are fully considered using ONIOM, natural bond orbital (NBO), and quantum theory of atom in molecule (QTAIM) calculations. The adsorption energies (Ead) demonstrate that CO molecule could be adsorbed on the surface of the simple carbon nanotube with parallel configuration (CNT-p) and N-doped carbon nanotube with perpendicular configuration (NCNT-d) in exothermic process. QTAIM calculations are showed the close-shell (non-covalent) interactions between CO molecule and CNT or N, B, S-doped CNTs. Also, the energy gap (Eg) values between the highest occupied molecular orbital and the lowest unoccupied molecular orbital are calculated. In accordance to the results of energy gap, simple and N-doped carbon nanotubes could be used as CO-sensors.

Peer review status:ACCEPTED

11 Dec 2019Submitted to International Journal of Quantum Chemistry
11 Dec 2019Submission Checks Completed
11 Dec 2019Assigned to Editor
23 Dec 2019Reviewer(s) Assigned
23 Jan 2020Review(s) Completed, Editorial Evaluation Pending
23 Jan 2020Editorial Decision: Revise Major
27 Feb 20201st Revision Received
28 Feb 2020Submission Checks Completed
28 Feb 2020Assigned to Editor
03 Mar 2020Reviewer(s) Assigned
03 Mar 2020Review(s) Completed, Editorial Evaluation Pending
03 Mar 2020Editorial Decision: Accept