Supramolecular organization and electronic structure of perylene tetracarboxylic diimide: X-ray diffraction and theoretical studies

• Published in: Наноструктурное материаловедение
• Date: 2010
• Main Author: Pokropivny, A.
• Format: Article
• Language: English
• Published: Інститут проблем матеріалознавства ім. І.М. Францевича НАН України 2010
• Subjects: Методы исследования наноструктур и наноматериалов
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/62702
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: 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.

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...