Computational studies of boron- and nitrogen-doped single-walled carbon nanotubes as potential sensor materials of hydrogen halide molecules HX (X = F, Cl, Br)

Potential applicability of undoped, B‐, and N‐doped carbon nanotubes (CNTs) for elaboration of the working materials of gas sensors of hydrogen halide molecules HX (X = F, Cl, Br) is analyzed in computational studies of molecular adsorption on the CNTs surfaces. Density Functional Theory (DFT)‐based...

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Veröffentlicht in:	International journal of quantum chemistry 2015-10, Vol.115 (20), p.1475-1482
Hauptverfasser:	Hizhnyi, Yuriy, Nedilko, Sergii G., Borysiuk, Viktor, Gubanov, Viktor A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry electronic structure gas sensor hydrogen halide Physical chemistry Quantum physics
Online-Zugang:	Volltext
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