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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="ru"><front><journal-meta><journal-id journal-id-type="publisher-id">zhps</journal-id><journal-title-group><journal-title xml:lang="ru">Журнал прикладной спектроскопии</journal-title><trans-title-group xml:lang="en"><trans-title>Zhurnal Prikladnoii Spektroskopii</trans-title></trans-title-group></journal-title-group><issn pub-type="ppub">0514-7506</issn><publisher><publisher-name>B. I. Stepanov Institute of Physics of the National Academy of Sciences</publisher-name></publisher></journal-meta><article-meta><article-id custom-type="elpub" pub-id-type="custom">zhps-1591</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="ru"><subject>СПЕКТРОСКОПИЯ НАНОСТРУКТУР</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="en"><subject>SPECTROSCOPY OF NANOSTRUCTURE</subject></subj-group></article-categories><title-group><article-title>Квантово-химический расчет порога полевой эмиссии электронов из коротких бор-нитридных нанотрубок</article-title><trans-title-group xml:lang="en"><trans-title>Quantum Chemical Calculation of the Electron Field Emission Threshold from the Short Boron-Nitride Nanotubes</trans-title></trans-title-group></title-group><contrib-group><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Томилин</surname><given-names>О. Б.</given-names></name><name name-style="western" xml:lang="en"><surname>Tomilin</surname><given-names>O. B.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Олег Борисович Томилин</p><p>Саранск</p></bio><bio xml:lang="en"><p>Oleg Borisovich Tomilin</p><p>Saransk</p></bio><email xlink:type="simple">tomilinob@mail.ru</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Родионова</surname><given-names>Е. В.</given-names></name><name name-style="western" xml:lang="en"><surname>Rodionova</surname><given-names>E. V.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Евгения Валерьевна Родионова</p><p>Саранск</p></bio><bio xml:lang="en"><p>Evgeniya Valer'evna Rodionova</p><p>Saransk</p></bio><email xlink:type="simple">Rodionova_j87@mail.ru</email><xref ref-type="aff" rid="aff-2"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Родин</surname><given-names>Е. А.</given-names></name><name name-style="western" xml:lang="en"><surname>Rodin</surname><given-names>E. A.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Евгений Анатольевич Родин</p><p>Саранск</p></bio><bio xml:lang="en"><p>Evgenii Anatol'evich Rodin</p><p>Saransk</p></bio><email xlink:type="simple">evg.rodin54@gmail.com</email><xref ref-type="aff" rid="aff-2"/></contrib><contrib contrib-type="author" corresp="yes"><contrib-id contrib-id-type="orcid">https://orcid.org/0000-0002-0799-6950</contrib-id><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Поклонский</surname><given-names>Н. А.</given-names></name><name name-style="western" xml:lang="en"><surname>Poklonski</surname><given-names>N. A.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Николай Александрович Поклонский, профессор</p><p>физический факультет; кафедра физики полупроводников</p><p>Минск</p></bio><bio xml:lang="en"><p>Nikolai Aleksandrovich Poklonski, professor</p><p>Faculty of Physics; Department of Semiconductor Physics</p><p>Minsk</p></bio><email xlink:type="simple">Poklonski@bsu.by</email><xref ref-type="aff" rid="aff-3"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Князев</surname><given-names>А. В.</given-names></name><name name-style="western" xml:lang="en"><surname>Knyazev</surname><given-names>A. V.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Александр Владимирович Князев</p><p>Нижний Новгород</p></bio><bio xml:lang="en"><p>Aleksandr Vladimirovich Knyazev</p><p>Nizhny Novgorod</p></bio><email xlink:type="simple">knyazevav@chem.unn.ru</email><xref ref-type="aff" rid="aff-4"/></contrib></contrib-group><aff-alternatives id="aff-1"><aff xml:lang="ru"><institution>Национальный исследовательский Мордовский государственный университет им. Н. П. Огарёва</institution><country>Россия</country></aff><aff xml:lang="en"><institution>Mordovia State University</institution><country>Russian Federation</country></aff></aff-alternatives><aff-alternatives id="aff-2"><aff xml:lang="ru"><institution>Национальный исследовательский Мордовский государственный университет им. Н.П. Огарёва</institution><country>Россия</country></aff><aff xml:lang="en"><institution>Mordovia State University</institution><country>Russian Federation</country></aff></aff-alternatives><aff-alternatives id="aff-3"><aff xml:lang="ru"><institution>Белорусский государственный университет</institution><country>Беларусь</country></aff><aff xml:lang="en"><institution>Belarusian State University</institution><country>Belarus</country></aff></aff-alternatives><aff-alternatives id="aff-4"><aff xml:lang="ru"><institution>Национальный исследовательский Нижегородский государственный университет им. Н. И. Лобачевского</institution><country>Россия</country></aff><aff xml:lang="en"><institution>Lobachevsky State University</institution><country>Russian Federation</country></aff></aff-alternatives><pub-date pub-type="collection"><year>2024</year></pub-date><pub-date pub-type="epub"><day>05</day><month>07</month><year>2024</year></pub-date><volume>91</volume><issue>5</issue><fpage>699</fpage><lpage>708</lpage><permissions><copyright-statement>Copyright &amp;#x00A9; Томилин О.Б., Родионова Е.В., Родин Е.А., Поклонский Н.А., Князев А.В., 2024</copyright-statement><copyright-year>2024</copyright-year><copyright-holder xml:lang="ru">Томилин О.Б., Родионова Е.В., Родин Е.А., Поклонский Н.А., Князев А.В.</copyright-holder><copyright-holder xml:lang="en">Tomilin O.B., Rodionova E.V., Rodin E.A., Poklonski N.A., Knyazev A.V.</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://zhps.ejournal.by/jour/article/view/1591">https://zhps.ejournal.by/jour/article/view/1591</self-uri><abstract><p>   В рамках метода функционала плотности с использованием гибридного функционала B3LYP в базисе 6-31G рассчитано электронное строение цилиндрических сопряженных макромолекул из атомов бора и азота, моделирующих короткие открытые нанотрубки zigzag (n,0) и armchair (n,n) типов. Изучена их стабильность в зависимости от диаметра и длины. Показано, что приложенное вдоль трубок постоянное электрическое поле приводит к “сжатию” энергетической щели в спектре энергий электронов нанотрубок до ≈ 0.2 эВ. В рамках теории эмиссионных молекулярных орбиталей рассчитан порог автоэлектронной (полевой) эмиссии из бор-нитридных нанотрубок. Показано, что, несмотря на изоэлектронность сопряженных систем бор-нитридных и углеродных нанотрубок, замещение в каркасе нанотрубок атомов углерода на атомы азота и бора приводит к уменьшению пороговой напряженности поля автоэлектронной эмиссии. Выявлено, что диаметр бор-нитридных нанотрубок практически не влияет на эмиссионную молекулярную орбиталь.</p></abstract><trans-abstract xml:lang="en"><p>   The electronic structure of cylindrical conjugated macromolecules of boron and nitrogen atoms modeling short open nanotubes of zigzag (n,0) and armchair (n,n) types is calculated by using the density functional theory with B3LYP hybrid functional in the 6-31G basis set. Their stability as a function of diameter and length is studied. It is shown that a constant electric field applied along the tubes leads to a “compression” of the energy gap in the electron energy spectrum of the nanotubes to ≈ 0.2 eV. In the framework of the emission molecular orbitals theory, the threshold of field electron emission from boron-nitride nanotubes is calculated. It is shown that, despite the isoelectronicity of conjugated systems of boron-nitride and carbon nanotubes, the substitution of carbon atoms in the nanotube framework for nitrogen and boron atoms leads to a decrease in the threshold field strength of the field emission. It is revealed that the diameter of boron-nitride nanotubes has virtually no effect on the emission molecular orbital.</p></trans-abstract><kwd-group xml:lang="ru"><kwd>сопряженные бор-нитридные цилиндрические макромолекулы</kwd><kwd>бор-нитридные нанотрубки</kwd><kwd>полевая эмиссия электронов</kwd><kwd>энергетическая щель</kwd></kwd-group><kwd-group xml:lang="en"><kwd>conjugated boron-nitride cylindrical macromolecules</kwd><kwd>boron-nitride nanotubes</kwd><kwd>electron field emission</kwd><kwd>energy gap</kwd></kwd-group><funding-group><funding-statement xml:lang="ru">Работа поддержана государственной программой научных исследований Республики Беларусь “Конвергенция-2025”</funding-statement><funding-statement xml:lang="en">The work was supported by the state scientific research program of the Republic of Belarus “Convergence-2025”</funding-statement></funding-group></article-meta></front><back><ref-list><title>References</title><ref id="cit1"><label>1</label><citation-alternatives><mixed-citation xml:lang="ru">З. 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