Optical Charge Transfer Transitions in Supramolecular Fullerene and Porphyrin Compounds in the Crystalline State
Скачать файл:
URI (для ссылок/цитирований):
https://elib.sfu-kras.ru/handle/2311/32993Автор:
Kuzubov, A. A.
Krasnov, P. O.
Kholtobina, A. S.
Kovaleva, E. A.
Kuzubova, M. V.
Коллективный автор:
Институт цветных металлов и материаловедения
Кафедра физической и неорганической химии
Дата:
2016Журнал:
Journal of Structural ChemistryКвартиль журнала в Scopus:
Q3Квартиль журнала в Web of Science:
Q4Библиографическое описание:
Kuzubov, A. A. Optical Charge Transfer Transitions in Supramolecular Fullerene and Porphyrin Compounds in the Crystalline State [Текст] / A. A. Kuzubov, P. O. Krasnov, A. S. Kholtobina, E. A. Kovaleva, M. V. Kuzubova // Journal of Structural Chemistry. — 2016. — Т. 57 (№ 4). — С. 642-648Текст статьи не публикуется в открытом доступе в соответствии с политикой журнала.
Аннотация:
By the DFT method with the planar wave basis set and in the PAW approximation the geometric and
electronic structures of four supramolecular compounds of porphyrin and fullerene molecules in the
crystalline state are performed: H2TPP·C60·3 toluene, H2TpivPP·C60, H2T3,5-dimethylPP·C70·4 toluene, and NiT4-
methyl 70 PP·2C ·2 toluene. The geometry is optimized using the PBE functional and the Grimme DFT-D2
dispersion interaction correction. The electronic structure and absorbance spectra are calculated using the
HSE functional. It is shown that the H2TPP·C60·3 toluene structure having a sufficiently wide absorbance
wavelength range, which results in a photoinduced electron transition from the higher occupied states
formed by porphyrin molecules to the lower unoccupied states formed by fullerene molecules, is most
promising for the design of photogalvanic elements.