Структура, механические и фильтрационные свойства графиновых соединений автоинтеркалированного типа

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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