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Computational Molecular Nanoscience Study of the Properties of Copper Complexes for Dye-Sensitized Solar Cells
Centro de Investigación en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31190, Mexico
Universidad Autónoma de Sinaloa, Prol. Ángel Flores y Fuente de Poseidón, S.N., Los Mochis, Sinaloa 81223, Mexico
* Author to whom correspondence should be addressed.
Received: 20 August 2012; in revised form: 9 October 2012 / Accepted: 12 November 2012 / Published: 28 November 2012
Abstract: 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.
Keywords: molecular structure; absorption spectra; polarizability; chemical reactivity; dipole moment; copper complex; dye-sensitized
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Baldenebro-López, J.; Castorena-González, J.; Flores-Holguín, N.; Almaral-Sánchez, J.; Glossman-Mitnik, D. Computational Molecular Nanoscience Study of the Properties of Copper Complexes for Dye-Sensitized Solar Cells. Int. J. Mol. Sci. 2012, 13, 16005-16019.
Baldenebro-López J, Castorena-González J, Flores-Holguín N, Almaral-Sánchez J, Glossman-Mitnik D. Computational Molecular Nanoscience Study of the Properties of Copper Complexes for Dye-Sensitized Solar Cells. International Journal of Molecular Sciences. 2012; 13(12):16005-16019.
Baldenebro-López, Jesús; Castorena-González, José; Flores-Holguín, Norma; Almaral-Sánchez, Jorge; Glossman-Mitnik, Daniel. 2012. "Computational Molecular Nanoscience Study of the Properties of Copper Complexes for Dye-Sensitized Solar Cells." Int. J. Mol. Sci. 13, no. 12: 16005-16019.