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<article article-type="research-article" dtd-version="1.3" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:lang="en"><front><journal-meta><journal-id journal-id-type="publisher-id">najo</journal-id><journal-title-group><journal-title xml:lang="en">Nanosystems: Physics, Chemistry, Mathematics</journal-title><trans-title-group xml:lang="ru"><trans-title>Наносистемы: физика, химия, математика</trans-title></trans-title-group></journal-title-group><issn pub-type="ppub">2220-8054</issn><issn pub-type="epub">2305-7971</issn><publisher><publisher-name>Университет ИТМО</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="doi">10.17586/22208054201785641646</article-id><article-id custom-type="elpub" pub-id-type="custom">najo-698</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="en"><subject>CHEMISTRY AND MATERIALS SCIENCE</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="ru"><subject>ХИМИЯ И НАУКА О МАТЕРИАЛАХ</subject></subj-group></article-categories><title-group><article-title>Modeling chemisorption of carbon dimer at (8, 0) nanotube</article-title><trans-title-group xml:lang="ru"><trans-title></trans-title></trans-title-group></title-group><contrib-group><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Moliver</surname><given-names>S. S.</given-names></name></name-alternatives><bio xml:lang="en"><p>Bol. Cheremush. 25, Moscow 117218</p></bio><email xlink:type="simple">moliver.sergei@gmail.com</email><xref ref-type="aff" rid="aff-1"/></contrib></contrib-group><aff xml:lang="en" id="aff-1"><institution>A. I. Alikhanov Institute for Theoretical and Experimental Physics NRC Kurchatov Institute</institution><country>Russian Federation</country></aff><pub-date pub-type="collection"><year>2017</year></pub-date><pub-date pub-type="epub"><day>12</day><month>08</month><year>2025</year></pub-date><volume>8</volume><issue>5</issue><fpage>641</fpage><lpage>646</lpage><permissions><copyright-statement>Copyright &amp;#x00A9; Moliver S.S., 2025</copyright-statement><copyright-year>2025</copyright-year><copyright-holder xml:lang="ru">Moliver S.S.</copyright-holder><copyright-holder xml:lang="en">Moliver S.S.</copyright-holder><license xml:lang="ru" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>Данная работа распространяется под лицензией Creative Commons Attribution 4.0.</license-p></license><license xml:lang="en" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>This work is licensed under a Creative Commons Attribution 4.0 License.</license-p></license></permissions><self-uri xlink:href="https://nanojournal.ifmo.ru/jour/article/view/698">https://nanojournal.ifmo.ru/jour/article/view/698</self-uri><abstract><p>The electron structures of two forms of the grafted carbon dimer for the (8, 0) zigzag nanotube were calculated by the semiempirical quantumchemistry method applied to the supercell model. If the dimer adsorbs above the center of the tube’s hexagon (hgrafting), it performs the topochemical transformation of the tube, according to the Stone–Wales scheme of inverse kind. Bgrafting is a chemisorption above tube’s bond, it is energetically lower, than hgrafting. Atomic structure of bgrafting is a splitted diinterstitial. Measuring the electronic density of states in the upper valence bandhas been shown to make it possible to distinguish between pure and grafted nanotubes, as well as between band hgraftings.</p></abstract><kwd-group xml:lang="en"><kwd>Carbon nanotubes</kwd><kwd>quantum chemistry</kwd><kwd>chemisorption</kwd></kwd-group></article-meta></front><back><ref-list><title>References</title><ref id="cit1"><label>1</label><citation-alternatives><mixed-citation xml:lang="ru">Banhart F., Kotakoski J., Krasheninnikov A.V. Structural defects in graphene. ACS Nano, 2011, 5 (1), P. 26–41.</mixed-citation><mixed-citation xml:lang="en">Banhart F., Kotakoski J., Krasheninnikov A.V. Structural defects in graphene. ACS Nano, 2011, 5 (1), P. 26–41.</mixed-citation></citation-alternatives></ref><ref id="cit2"><label>2</label><citation-alternatives><mixed-citation xml:lang="ru">Orlikowski D., Buongiorno Nardelli M., Bernholc J., Roland C. Addimer on strained carbon nanotubes: a new route for quantum dot formation? Phys. Rev. Lett., 1999, 83 (20), P. 4132–4135.</mixed-citation><mixed-citation xml:lang="en">Orlikowski D., Buongiorno Nardelli M., Bernholc J., Roland C. Addimer on strained carbon nanotubes: a new route for quantum dot formation? Phys. Rev. Lett., 1999, 83 (20), P. 4132–4135.</mixed-citation></citation-alternatives></ref><ref id="cit3"><label>3</label><citation-alternatives><mixed-citation xml:lang="ru">Orlikowski D., Buongiorno Nardelli M., Bernholc J., Roland C. Theoretical STM signatures and transport properties of native defects in carbon nanotubes. Phys. Rev. B, 2000, 61 (20), P. 14194–14203.</mixed-citation><mixed-citation xml:lang="en">Orlikowski D., Buongiorno Nardelli M., Bernholc J., Roland C. Theoretical STM signatures and transport properties of native defects in carbon nanotubes. Phys. Rev. B, 2000, 61 (20), P. 14194–14203.</mixed-citation></citation-alternatives></ref><ref id="cit4"><label>4</label><citation-alternatives><mixed-citation xml:lang="ru">Ulas S., Strelnikov D., et al. Incorporating C2 into C60 films. J. Chem. Phys., 2012, 136 (1), 014701 (12).</mixed-citation><mixed-citation xml:lang="en">Ulas S., Strelnikov D., et al. Incorporating C2 into C60 films. J. Chem. Phys., 2012, 136 (1), 014701 (12).</mixed-citation></citation-alternatives></ref><ref id="cit5"><label>5</label><citation-alternatives><mixed-citation xml:lang="ru">Katano S., Kim Y., et al. Reversible control of hydrogenation of a single molecule. Science, 2007, 316 (5833), P. 1883–1886.</mixed-citation><mixed-citation xml:lang="en">Katano S., Kim Y., et al. Reversible control of hydrogenation of a single molecule. Science, 2007, 316 (5833), P. 1883–1886.</mixed-citation></citation-alternatives></ref><ref id="cit6"><label>6</label><citation-alternatives><mixed-citation xml:lang="ru">Sternberg M., Curtiss L.A., et al. Carbon addimer defects in carbon nanotubes. Phys. Rev. Lett., 2006, 96 (7), 075506 (4).</mixed-citation><mixed-citation xml:lang="en">Sternberg M., Curtiss L.A., et al. Carbon addimer defects in carbon nanotubes. Phys. Rev. Lett., 2006, 96 (7), 075506 (4).</mixed-citation></citation-alternatives></ref><ref id="cit7"><label>7</label><citation-alternatives><mixed-citation xml:lang="ru">Lusk M.T., Carr L.D. Nanoengineering defect structures on graphene. Phys. Rev. Lett., 2008, 100 (17), 175503 (4).</mixed-citation><mixed-citation xml:lang="en">Lusk M.T., Carr L.D. Nanoengineering defect structures on graphene. Phys. Rev. Lett., 2008, 100 (17), 175503 (4).</mixed-citation></citation-alternatives></ref><ref id="cit8"><label>8</label><citation-alternatives><mixed-citation xml:lang="ru">Iwata T., Watanabe M. Increase in specific heat and possible hindered rotation of interstitial C2 molecules in neutronirradiated graphite. Phys. Rev. B, 2010, 81 (1), 014105 (14).</mixed-citation><mixed-citation xml:lang="en">Iwata T., Watanabe M. Increase in specific heat and possible hindered rotation of interstitial C2 molecules in neutronirradiated graphite. Phys. Rev. B, 2010, 81 (1), 014105 (14).</mixed-citation></citation-alternatives></ref><ref id="cit9"><label>9</label><citation-alternatives><mixed-citation xml:lang="ru">Latham C.D., Heggie M.I., et al. The diinterstitial in graphite. J. Phys.: Condens. Matter, 2008, 20 (39), 395220 (8).</mixed-citation><mixed-citation xml:lang="en">Latham C.D., Heggie M.I., et al. The diinterstitial in graphite. J. Phys.: Condens. Matter, 2008, 20 (39), 395220 (8).</mixed-citation></citation-alternatives></ref><ref id="cit10"><label>10</label><citation-alternatives><mixed-citation xml:lang="ru">Teobaldi G., Tanimura K., Shluger A.L. Structure and properties of surface and subserface defects in graphite acounting for van der Waals and spinpolarization effects. Phys. Rev. B, 2010, 82 (17), 174104 (14).</mixed-citation><mixed-citation xml:lang="en">Teobaldi G., Tanimura K., Shluger A.L. Structure and properties of surface and subserface defects in graphite acounting for van der Waals and spinpolarization effects. Phys. Rev. B, 2010, 82 (17), 174104 (14).</mixed-citation></citation-alternatives></ref><ref id="cit11"><label>11</label><citation-alternatives><mixed-citation xml:lang="ru">Moliver S.S. Stone–Wales defect generation in carbon nanotube being fractured. Fullerenes, Nanotubes, and Carbon Nanostructures, 2012, 20 (4–7), P. 531–537.</mixed-citation><mixed-citation xml:lang="en">Moliver S.S. Stone–Wales defect generation in carbon nanotube being fractured. Fullerenes, Nanotubes, and Carbon Nanostructures, 2012, 20 (4–7), P. 531–537.</mixed-citation></citation-alternatives></ref></ref-list><fn-group><fn fn-type="conflict"><p>The authors declare that there are no conflicts of interest present.</p></fn></fn-group></back></article>
