najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2016-7-1-93-98najo-804Research ArticlePAPERS, PRESENTED AT THE CONFERENCEPAPERS, PRESENTED AT THE CONFERENCEInvestigation of the sorption properties of carbon nanotubes with different boron impurity contentsInvestigation of the sorption properties of carbon nanotubes with different boron impurity contentsBorozninS. V.BorozninS. V.

Volgograd

Volgograd

sboroznin@mail.ruZaporotskovaI. V.ZaporotskovaI. V.

Volgograd

Volgograd

irinazaporotskova@gmail.comPolikarpovaN. P.PolikarpovaN. P.

Volgograd

Volgograd

n.z.1103@mail.ruVolgograd State UniversityVolgograd State University20161408202571Special Issue: Proceedings of the 12th Biennial International Conference “Advanced Carbon Nanostructures” (ACNS’2015)9398Copyright © Boroznin S.V., Zaporotskova I.V., Polikarpova N.P., 20252025Boroznin S.V., Zaporotskova I.V., Polikarpova N.P.Boroznin S.V., Zaporotskova I.V., Polikarpova N.P.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/804

Since their discovery in the early 1990’s, carbon nanotubes (CNTs) have become the subject of numerous investigations into their electronic structure and energy spectrum parameters as well as their physico-chemical properties. Due to their high surface activity, nanotubes can be used as base components for the fabrication of various types of composites. However, along with carbon nanotubes, current research also focuses on theoretical and experimental investigation of non-carbon nanotubes, namely recently discovered boron-carbon nanotubes with different concentrations of boron in them (25 % or 50 %). This article presents the results of theoretical research into the properties of boron-carbon nanotubes (BCNTs) within the framework of an ionic-built covalent-cyclic cluster model and an appropriately modified MNDO quantum chemical scheme, as well as DFT method. The authors studied mechanism of Cl and O atoms sorption onto the external surface of single-walled armchair nanotubes. As result of the study, geometrical optimization of the sorption complexes was defined, and sorption energy values were obtained.

Since their discovery in the early 1990’s, carbon nanotubes (CNTs) have become the subject of numerous investigations into their electronic structure and energy spectrum parameters as well as their physico-chemical properties. Due to their high surface activity, nanotubes can be used as base components for the fabrication of various types of composites. However, along with carbon nanotubes, current research also focuses on theoretical and experimental investigation of non-carbon nanotubes, namely recently discovered boron-carbon nanotubes with different concentrations of boron in them (25 % or 50 %). This article presents the results of theoretical research into the properties of boron-carbon nanotubes (BCNTs) within the framework of an ionic-built covalent-cyclic cluster model and an appropriately modified MNDO quantum chemical scheme, as well as DFT method. The authors studied mechanism of Cl and O atoms sorption onto the external surface of single-walled armchair nanotubes. As result of the study, geometrical optimization of the sorption complexes was defined, and sorption energy values were obtained.

nanotechnologiesboron-carbon nanotubessorption propertiesnanotechnologiesboron-carbon nanotubessorption propertiesReferencesZaporotskova I.V. Carbon and Uncarbon nanomaterials and composite structures on their base: structure and electronic properties. Volgograd, VolGU, 2009, 490 p.Zaporotskova I.V. Carbon and Uncarbon nanomaterials and composite structures on their base: structure and electronic properties. Volgograd, VolGU, 2009, 490 p.Harris P. Carbon nanotubes and related structures: New materials for twenty-first century. oskow, Tehnosfera, 2003, 336 p.Harris P. Carbon nanotubes and related structures: New materials for twenty-first century. oskow, Tehnosfera, 2003, 336 p.Lebedev N.G., Zaporotskova I.V., Chernozatonskii L.A. Fluorination of carbon nanotubes within molecular cluster method. Int. J. Quant. Chem., 2004, 100 (4), P. 548–558.Lebedev N.G., Zaporotskova I.V., Chernozatonskii L.A. Fluorination of carbon nanotubes within molecular cluster method. Int. J. Quant. Chem., 2004, 100 (4), P. 548–558.Zaporotskova I.V., Perevalova E.V. Boron nanotubes: semi empirical investigation of structure and some physics and chemical properties. Tehnologia metallov, 2009, 9, P. 25–29.Zaporotskova I.V., Perevalova E.V. Boron nanotubes: semi empirical investigation of structure and some physics and chemical properties. Tehnologia metallov, 2009, 9, P. 25–29.Boroznin S.V., Zaporotskova I.V., Perevalova E.V. About adsorption of molecular oxygen on the external surface of boron and boron-nitrogen nanotubes. Vestnik of Volgograd state university. Section 10: Innovation activity, 2011, 5, P. 18–25.Boroznin S.V., Zaporotskova I.V., Perevalova E.V. About adsorption of molecular oxygen on the external surface of boron and boron-nitrogen nanotubes. Vestnik of Volgograd state university. Section 10: Innovation activity, 2011, 5, P. 18–25.McGuire K. Synthesis and Raman Characterization of Boron-Doped Single-Walled Carbon Nanotubes. arbon, 2005, 43, P. 219–227.McGuire K. Synthesis and Raman Characterization of Boron-Doped Single-Walled Carbon Nanotubes. arbon, 2005, 43, P. 219–227.Rubio A. Formation and electronic properties of BC3 single-wall nanotubes upon boron substitution of carbon nanotubes. Phys. Rev. B, 2004, 69, 245403.Rubio A. Formation and electronic properties of BC3 single-wall nanotubes upon boron substitution of carbon nanotubes. Phys. Rev. B, 2004, 69, 245403.Zaporotskova I.V. , Boroznin S.V., Perevalova E.V., Polikarpov D.I. Electronic structure and characteristics of some types of boron containing nanotubes. Vestnik of Volgograd state university. Section 10: Innovation activity, 2012, 6, P. 81–86.Zaporotskova I.V. , Boroznin S.V., Perevalova E.V., Polikarpov D.I. Electronic structure and characteristics of some types of boron containing nanotubes. Vestnik of Volgograd state university. Section 10: Innovation activity, 2012, 6, P. 81–86.Boroznin S.V. Intercalation of lights and transition metal atoms inside the nanotubes as a basis of nanowires. Fizika Volnovyh Processov i Radiotehnicheskie Sistemy, 2010, 13 (4), P. 87–95.Boroznin S.V. Intercalation of lights and transition metal atoms inside the nanotubes as a basis of nanowires. Fizika Volnovyh Processov i Radiotehnicheskie Sistemy, 2010, 13 (4), P. 87–95.Boroznin S.V., Prokofieva E.V., Zaporotskova N.P. Composites based on Carbon nanotubes Intercaleted with Atoms of Light and Transition Materials. Nanoscience & Nanotechnology 2010. Book of abstract, 2010, P. 103–104.Boroznin S.V., Prokofieva E.V., Zaporotskova N.P. Composites based on Carbon nanotubes Intercaleted with Atoms of Light and Transition Materials. Nanoscience & Nanotechnology 2010. Book of abstract, 2010, P. 103–104.Zaporotskova I.V., Boroznin S.V., Boroznina E.V., Polikarpova N.P. Boron-carbon Nanotube Modification Using Alkaline Metal Atoms. J. Nano Electron. Phys., 2014, 6 (3), P. 03006(1–2).Zaporotskova I.V., Boroznin S.V., Boroznina E.V., Polikarpova N.P. Boron-carbon Nanotube Modification Using Alkaline Metal Atoms. J. Nano Electron. Phys., 2014, 6 (3), P. 03006(1–2).Boroznin, S.V., Zaporotskova I.V., Perevalova E.V. Influence of metal superlattice to boron nanotube. Fundamental and Applied NanoElectroMagnetics (FANEM’12). Conf. Proc. Minsk. Belarus, 2012, 43 p.Boroznin, S.V., Zaporotskova I.V., Perevalova E.V. Influence of metal superlattice to boron nanotube. Fundamental and Applied NanoElectroMagnetics (FANEM’12). Conf. Proc. Minsk. Belarus, 2012, 43 p.Zaporotskova I.V., Lebedev N.G., Chernozatonskii L.A. Electronic structure of carbon nanotubes modified by alkaline metal atoms. Phys. Solid State, 2004, 46 (6), P. 1174–1178.Zaporotskova I.V., Lebedev N.G., Chernozatonskii L.A. Electronic structure of carbon nanotubes modified by alkaline metal atoms. Phys. Solid State, 2004, 46 (6), P. 1174–1178.Zaporotskova I.V., Perevalova E.V., Boroznin S.V. Investigation of oxidation in boron-containing nanotubes. Nanosci. Nanotechnol. Lett., 2012, 4, P. 1096–1099.Zaporotskova I.V., Perevalova E.V., Boroznin S.V. Investigation of oxidation in boron-containing nanotubes. Nanosci. Nanotechnol. Lett., 2012, 4, P. 1096–1099.

The authors declare that there are no conflicts of interest present.