najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2026-17-4-432-441najo-1905Research ArticlePHYSICSФИЗИКАStructure, mechanical and filtration properties of graphyne compounds of the self-intercalated typeСтруктура, механические и фильтрационные свойства графиновых соединений автоинтеркалированного типаhttps://orcid.org/0000-0002-2686-374XГрешняковВ. А.GreshnyakovV. A.

Vladimir A. Greshnyakov

Bratiev Kashirinykh st., 129, Chelyabinsk, 454001; Aleksandra Nevskogo st., 14, Kaliningrad, 236041

v.greshnyakov@yandex.ruhttps://orcid.org/0009-0009-1704-1689ПавликВ. В.PavlikV. V.

Vitaliy V. Pavlik

Bratiev Kashirinykh st., 129, Chelyabinsk, 454001; Aleksandra Nevskogo st., 14, Kaliningrad, 236041

vitaliypavlik@mail.ruChelyabinsk State University; Immanuel Kant Baltic Federal UniversityRussian Federation202631082026174432441Copyright © Greshnyakov V.A., Pavlik V.V., 20262026Грешняков В.А., Павлик В.В.Greshnyakov V.A., Pavlik V.V.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/1905

We performed a study of the structure and properties of hybrid carbon compounds based on graphyne layers with a self-intercalated type of crystal lattice using ab initio calculations. It is found that only compounds based on α-graphyne-1 and β1-graphyne-2 can have an ordered crystal structure. Calculations have shown that the most stable α-type phase is tetragonal (I/4mcm) self-intercalated α-graphyne-1 with a density of 1.28 g/cm3, a bulk modulus of 31 GPa, a Young’s modulus from 3 to 107 GPa, which is characterized by a minimum negative linear compressibility of −11.7 TPa−1 along the [001] axis. This makes it a promising material for use in pressure sensors.  Additionally, the I/4mcm phase can be used as a selective filter for hydrogen molecules, the permeability of which can be increased by uniaxial compression or stretching per- pendicular to [001]. The studied nanostructured phases can be unambiguously identified from the calculated powder X-ray diffraction patterns.

Выполнено исследование группы гибридных углеродных соединений на основе графиновых слоев с автоинтеркалированным типом кристаллической решетки в рамках ab initio расчетов. Установлено, что упорядоченную кристаллическую структуру могут иметь соединения только на основе α-графина-1 и β1-графина-2. Расчеты показали, что наиболее устойчивой фазой α-типа является тетрагональный (I/4mcm) автоинтеркалированный α-графин-1 с плотностью 1.28 г/см3, объемным модулем 31 ГПа, модулем Юнга от 3 до 107 ГПа, который характеризуется минимальной отрицательной линейной сжимаемостью -11.7 ТПа-1 вдоль оси [001], из-за чего материалы на его основе могут найти широкое практическое применение при создании датчиков давления. Кроме того, I/4mcm фаза может быть использована в качестве селективного фильтра для молекул водорода, пропускную способность которой можно увеличивать при одноосном сжатии или растяжении перпендикулярно кристаллографической оси [001]. Изученные наноструктурированные фазы можно однозначно идентифицировать по рассчитанным порошковым рентгенограммам.

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