Supramolecular organization and electronic structure of perylene tetracarboxylic diimide: X-ray diffraction and theoretical studies
The inter- and intracolumnar arrangements of the perylene tetracarboxylic diimide (PDI) was investigated experimentally and theoretically by using X-ray diffraction with combined DFT computation and molecular dynamics simulation. The structure was found to be hexagonal with a packing parameter of ne...
Збережено в:
| Дата: | 2010 |
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| Автор: | |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут проблем матеріалознавства ім. І.М. Францевича НАН України
2010
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| Назва видання: | Наноструктурное материаловедение |
| Теми: | |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/62702 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Supramolecular organization and electronic structure of perylene tetracarboxylic diimide: X-ray diffraction and theoretical studies / A. Pokropivny // Наноструктурное материаловедение. — 2010. — № 1. — С. 53-58. — Бібліогр.: 20 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | The inter- and intracolumnar arrangements of the perylene tetracarboxylic diimide (PDI) was investigated experimentally and theoretically by using X-ray diffraction with combined DFT computation and molecular dynamics simulation. The structure was found to be hexagonal with a packing parameter of nearest column a = 2.025 nm characterized by a ~ 45° twist of molecules within the columns. |
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