Structural and vibrational study of PCBM

Tlahuice Flores, Alfredo y Mejía Rosales, Sergio (2011) Structural and vibrational study of PCBM. Journal of Chemistry and Chemical Engineering, 5 (11). pp. 1034-1040. ISSN 1934-7375

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Resumen

The 1-(3-methoxycarbonyl) propyl-1-phenyl-(6,6)C61 (also called PCBM) is a C60 derivative widely used as an electron-acceptor in organic solar cells. To date, all the infrared spectra reported are experimental, mainly because of the calculations needed to study these structures are highly time-consuming. In this report we address for the first time the infrared spectrum calculation of PCBM with Cs symmetry by using the PW91/dnp level as implemented in the Dmol3 code. In this calculation we have found two intense peaks in the IR spectrum, that agree fairly with the 1187 and 1787 cm-1 measured experimentally.

Tipo de elemento:

Article

Palabras claves no controlados:

PCBM, DFT, IR, Solar cells, Cs symmetry

Materias:

Q Ciencia > Q Ciencias en General
Q Ciencia > QC Física

Divisiones:

Ciencias Físico Matemáticas

Usuario depositante:

Dr. Sergio J. Mejia Rosales

Creadores: