Квантово-хімічні дослідження взаємодії частково окиснених графеноподібних площин між собою
DOI:
https://doi.org/10.15330/pcss.24.2.269-277Ключові слова:
окиснені графеноподібні площини, хімічна реакція, пірен, коронен, метод теорії функціонала густини, кластерне наближенняАнотація
Методами квантової хімії з’ясовані енергетичні ефекти взаємодії частково окиснених графеноподібних площин між собою і їхня залежність від природи оксигенвмісних функціональних груп, які наявні в них, а також від розмірів самих графеноподібних площин. Встановлено, що найбільш термодинамічно ймовірною є реакція між гідроксильною і альдегідною групами двох взаємодіючих графеноподібних площин незалежно від їхніх розмірів. Найменш термодинамічно ймовірною є реакція між двома карбоксильними групами різних графеноподібних площин. Для створення нанокомпозитів при взаємодії графеноподібних площин між собою, необхідно щоб у складі графеноподібних площин були наявні гідроксильні і альдегідні групи.
Посилання
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