najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2025-16-2-209-215najo-17Research ArticlePHYSICSФИЗИКАUnderstanding the electronic properties of carbon polyprismanes from the sp3 tight-binding modelПонимание электронных свойств углеродных полипризманов из sp3 модели сильной связиhttps://orcid.org/0009-0001-1358-3685КуракинВ. А.KurakinV. A.

Владимир Андреевич Куракин

Vladimir A. Kurakin

31 Kashirskoe Hwy, Moscow 115409

fromkurakin@mail.ruhttps://orcid.org/0009-0003-0223-9111КоберникТ. Н.KobernikT. N.

Татьяна Николаевна Коберник

Tatyana N. Kobernik

30 (bld 1) Bolshoy Blvd, Moscow 121205

kobernik-t-n@yandex.ruNational Research Nuclear University MEPhIRussian FederationEnergy Technology Center, Skolkovo Institute of Science and TechnologyRussian Federation202519052025162209215Copyright © Kurakin V.A., Kobernik T.N., 20252025Куракин В.А., Коберник Т.Н.Kurakin V.A., Kobernik T.N.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/17

Carbon polyprismanes are 1D nanostructures that should be classified as diamond-like phases because they (polyprismanes) also consist of the 4-coordinated carbon atoms. A carbon polyprismane contains polygonal atomic rings arranged in layers along the common symmetry axis, at uniform distances from each other. According to previous density functional theory based studies, carbon polyprismanes can exhibit metallic conductivity, which is very unusual for diamond-like phases. In this paper, we present the sp3 tightbinding model based calculations of the band structures for carbon polyprismanes of different diameters and compare the obtained results with their analogs for a 2D square carbon lattice, which can be considered as the limiting case of a carbon polyprismane of infinite diameter. Our results confirm that the sp3 tight-binding model describes the electronic properties of carbon polyprismanes well, since we obtain their band structures over a wide range of parameter values for the proposed model. We believe that such electronic transport characteristics are an intrinsic topological feature of polyprismanes and should also occur in non-carbon polyprismanes.

Углеродные полипризманы представляют собой одномерные наноструктуры. Такие полипризманы можно отнести к алмазоподобным фазам, поскольку они (полипризманы) состоят из тетракоординированных атомов углерода. Углеродный полипризман содержит многоугольные атомные «кольца», расположенные «слоями» вдоль общей оси симметрии на одинаковых расстояниях друг от друга. Согласно предыдущим исследованиям, основанным на теории функционала плотности, углеродные полипризманы могут обладать металлической проводимостью, что крайне несвойственно алмазоподобным фазам. В настоящей работе мы представляем расчёты зонных структур углеродных полипризманов с различными диаметрами, проведённые в рамках sp3 модели сильной связи, и сопоставляем полученные результаты с их аналогами для двумерной квадратной углеродной решётки, которую можно рассматривать как предельный случай углеродного полипризмана с бесконечно большим диаметром. Полученные нами результаты подтверждают, что sp3 модель сильной связи хорошо демонстрирует электронные свойства углеродных полипризманов, т. к. мы получаем их зонные структуры в достаточно широком диапазоне значений параметров предложенной модели. Мы считаем, что электротранспортные характеристики являются неотъемлемой топологической особенностью полипризманов и должны иметь место и в неуглеродных полипризманах.

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