НАНОСИСТЕМЫ: ФИЗИКА, ХИМИЯ, МАТЕМАТИКА, 2010, ТОМ 1, № 1, С. 54–62
СТРУКТУРА КАРБИНОИДНЫХ НАНОТРУБОК
Е. А. Беленков(1), И.В. Шахова(1)
(1)Челябинский государственный университет, Челябинск
belenkov@csu.ru
Выполнен теоретический анализ возможной структуры карбиноидных слоев и нанотрубок. Рассчитана геометрически оптимизированная структура фрагментов слоев, нанотрубок и карбинофуллеренов, состоящих из карбиновых цепочек, соединённых между собой углеродными атомами в состояниях sp2 гибридизации. Рассчитаны энергетические характеристики карбиноидных наноструктур, установлено, что нанотрубки должны образовываться из карбиноидных слоев, если число карбиновых цепочек в поперечном сечении слоя будет 7 и более.
Ключевые слова: карбин, углеродные нанотрубки, фуллерены, компьютерное моделирование, структурообразование.
УДК 546.26
PACS 61.46.Np, 61.48.De
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