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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Texto
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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 | |||||||||
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Palabras claves no controlados: | PCBM, DFT, IR, Solar cells, Cs symmetry | |||||||||
Materias: | Q Ciencia > Q Ciencias en General Q Ciencia > QC Física |
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Divisiones: | Ciencias Físico Matemáticas | |||||||||
Usuario depositante: | Dr. Sergio J. Mejia Rosales | |||||||||
Creadores: |
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Fecha del depósito: | 02 Feb 2016 21:21 | |||||||||
Última modificación: | 13 Ene 2017 20:40 | |||||||||
URI: | http://eprints.uanl.mx/id/eprint/8925 |
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