Employing ONIOM calculations to investigate the abilities of simple and
N, B, S-doped carbon nanotubes in sensing of carbon monoxide
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.
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