Título
Computational Molecular Nanoscience Study of the Properties of Copper Complexes for Dye-Sensitized Solar Cells
Autor
MARIO DANIEL GLOSSMAN MITNIK
NORMA ROSARIO FLORES HOLGUIN
JOSE DE JESUS BALDENEBRO LOREDO
Nivel de Acceso
Acceso Abierto
Referencia de datos
doi: 10.3390/ijms131216005
Materias
Resumen o descripción
In this work, we studied a copper complex-based dye, which is proposed for
potential photovoltaic applications and is named Cu (I) biquinoline dye. Results of electron
affinities and ionization potentials have been used for the correlation between different
levels of calculation used in this study, which are based on The Density Functional Theory
(DFT) and time-dependent (TD) DFT. Further, the maximum absorption wavelengths of
our theoretical calculations were compared with the experimental data. It was found that
the M06/LANL2DZ + DZVP level of calculation provides the best approximation. This
level of calculation was used to find the optimized molecular structure and to predict the
main molecular vibrations, the molecular orbitals energies, dipole moment, isotropic
polarizability and the chemical reactivity parameters that arise from Conceptual DFT.
Fecha de publicación
2012
Tipo de publicación
Artículo
Versión de la publicación
Versión aceptada
Recurso de información
Formato
application/pdf
Idioma
Inglés
Relación
&
Glossman-Mitnik, D. (2012). Computational molecular nanoscience study of the properties of copper complexes for dye-sensitized solar cells. International journal of molecular sciences, 13(12), 16005-16019.
Sugerencia de citación
Baldenebro-López, J., Castorena-González, J., Flores-Holguín, N., Almaral-Sánchez, J.,
Repositorio Orígen
Fuente de Objetos Científicos Open Access
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