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

2015; Wiley; Volume: 115; Issue: 20 Linguagem: Inglês

10.1002/qua.24953

1097-461X

Yu. Hizhnyi, S. Nedilko, Viktor Borysiuk, В.А. Губанов,

Graphene research and applications

International Journal of Quantum ChemistryVolume 115, Issue 20 p. 1475-1482 Full Paper Computational studies of boron- and nitrogen-doped single-walled carbon nanotubes as potential sensor materials of hydrogen halide molecules HX (X = F, Cl, Br) Yuriy Hizhnyi, Corresponding Author Yuriy Hizhnyi Faculty of Physics, Taras Shevchenko National University of Kyiv, 64 Volodymyrska street, 01601 Kyiv, UkraineE-mail: hizhnyi@univ.kiev.uaSearch for more papers by this authorSergii G. Nedilko, Sergii G. Nedilko Faculty of Physics, Taras Shevchenko National University of Kyiv, 64 Volodymyrska street, 01601 Kyiv, UkraineSearch for more papers by this authorViktor Borysiuk, Viktor Borysiuk Faculty of Physics, Taras Shevchenko National University of Kyiv, 64 Volodymyrska street, 01601 Kyiv, UkraineSearch for more papers by this authorViktor A. Gubanov, Viktor A. Gubanov Faculty of Physics, Taras Shevchenko National University of Kyiv, 64 Volodymyrska street, 01601 Kyiv, UkraineSearch for more papers by this author Yuriy Hizhnyi, Corresponding Author Yuriy Hizhnyi Faculty of Physics, Taras Shevchenko National University of Kyiv, 64 Volodymyrska street, 01601 Kyiv, UkraineE-mail: hizhnyi@univ.kiev.uaSearch for more papers by this authorSergii G. Nedilko, Sergii G. Nedilko Faculty of Physics, Taras Shevchenko National University of Kyiv, 64 Volodymyrska street, 01601 Kyiv, UkraineSearch for more papers by this authorViktor Borysiuk, Viktor Borysiuk Faculty of Physics, Taras Shevchenko National University of Kyiv, 64 Volodymyrska street, 01601 Kyiv, UkraineSearch for more papers by this authorViktor A. Gubanov, Viktor A. Gubanov Faculty of Physics, Taras Shevchenko National University of Kyiv, 64 Volodymyrska street, 01601 Kyiv, UkraineSearch for more papers by this author First published: 07 June 2015 https://doi.org/10.1002/qua.24953Citations: 10Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Abstract 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 geometry-optimized calculations of the electronic structure of undoped, B-, and N-doped CNTs of (3,3) and (5,5) chiralities with adsorbed HX (X = F, Cl, Br) molecules are performed within molecular cluster approach. Relaxed geometries, binding energies between the adsorbates and the nanotubes, charge states of the adsorbates and the electronic wave function contours are calculated and analyzed in the context of gas sensing applications. Obtained results are supplemented by calculations of adsorption of hydrogen halides on B(N)-doped graphene sheets which are considered as model approximation for large-diameter CNTs. It is found that the B-doped CNTs are perspective for elaboration of sensing materials for detection of HCl and HBr molecules. The undoped and the N-doped CNTs are predicted to be less suitable materials for detection of hydrogen halide gases HX (X = F, Cl, Br). © 2015 Wiley Periodicals, Inc. Citing Literature Volume115, Issue20October 15, 2015Pages 1475-1482 RelatedInformation