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Using ONIOM calculations to investigate the abilities of simple and nitrogen, boron, sulfur‐doped carbon nanotubes in sensing of carbon monoxide
Author(s) -
Tavakol Hossein,
Hassani Fahimeh,
Shahabi Dana
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26214
Subject(s) - oniom , carbon nanotube , molecule , chemistry , molecular orbital , boron , computational chemistry , nanotube , chemical physics , adsorption , doping , nanotechnology , materials science , organic chemistry , optoelectronics
In this work, geometries, stabilities, and electronic properties of the carbon monoxide (CO) molecule as an adsorbent in a simple carbon nanotube (CNT) and nitrogen (N), boron (B), sulfur (S)‐doped CNTs (NCNT, BCNT, and SCNT) with parallel and perpendicular configurations are fully considered using ONIOM, natural bond orbital, and quantum theory of atom in molecule (QTAIM) calculations. The adsorption energies ( E ad ) demonstrate that a CO molecule could be adsorbed on the surface of the simple CNT with parallel configuration and N‐doped CNT with perpendicular configuration in an exothermic process. QTAIM calculations showed the close‐shell (noncovalent) interactions between the CO molecule and CNT or N, B, S‐doped CNTs. In addition, the energy gap ( E g ) values between the highest occupied molecular orbital and the lowest unoccupied molecular orbital are calculated. In accordance with the results of energy gap, simple and N‐doped CNTs could be used as CO sensors.