Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2016

Идентификатор DOI: 10.1134/S0022476616040028

Ключевые слова: photogalvanic elements, quantum chemical calculations, density functional theory, DFPT, dispersion interaction

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.C-60.3 toluene, H2TpivPP.C-60, H-2-T3,5-dimenthylPP.C-70.4 toluene, and NIT4-methylPP.2C(70).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.

Журнал: JOURNAL OF STRUCTURAL CHEMISTRY

Выпуск журнала: Vol. 57, Is. 4

Номера страниц: 642-648

ISSN журнала: 00224766

Место издания: NEW YORK

Издатель: MAIK NAUKA/INTERPERIODICA/SPRINGER

• Krasnov P.O. (Siberian Federal University)
• Kuzubov A.A. (Siberian Federal University)
• Kholtobina A.S. (Siberian Federal University)
• Kovaleva E.A. (Siberian Federal University)
• Kuzubova M.V. (Siberian Federal University)

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