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Volumn 113, Issue 2, 2009, Pages 783-790

A study of the interactions between I-/I3- redox mediators and organometallic sensitizing dyes in solar cells

Author keywords

[No Author keywords available]

Indexed keywords

BIPYRIDYL; CHARGE TRANSFER PROCESS; COORDINATION SPHERES; DENSITY FUNCTIONAL; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL THEORIES; GRADIENT-CORRECTED; HYBRID DENSITIES; METAL CENTERS; PLAUSIBLE INTERMEDIATES; REDOX MEDIATORS; REGENERATION REACTIONS; SENSITIZING DYES; SPECIFIC INTERACTIONS;

EID: 61649089049     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp810201c     Document Type: Article
Times cited : (99)

References (33)
  • 2
    • 41449107459 scopus 로고    scopus 로고
    • See also: O'Regan, B.; L.-Duarte, I.; M.-Diaz, M. V.; Forneli, A.; Albero, J.; Morandeira, A.; Palomares, E.; Torres, T.; Durrant, J. R. J. Am. Chem. Soc. 2008, 130, 2906-2907.
    • (b) See also: O'Regan, B.; L.-Duarte, I.; M.-Diaz, M. V.; Forneli, A.; Albero, J.; Morandeira, A.; Palomares, E.; Torres, T.; Durrant, J. R. J. Am. Chem. Soc. 2008, 130, 2906-2907.
  • 16
    • 0142026169 scopus 로고    scopus 로고
    • and references therein concerning the chemistry of the photoanode
    • (b) Agrell, H. G.; Lindgren, J.; Hagfeldt, A. Sol. Energy 2003, 75, 169-180, and references therein concerning the chemistry of the photoanode.
    • (2003) Sol. Energy , vol.75 , pp. 169-180
    • Agrell, H.G.1    Lindgren, J.2    Hagfeldt, A.3
  • 20
    • 65249183269 scopus 로고    scopus 로고
    • See Computational Details for a general discussion of self- interaction error (SIE) in current DFT implementations. All spin distributions were recomputed with various hybrid and gradient-corrected density functionals, such as MPW1K, B3PW1K, MPW1PW91 and BP86. Very good internal consistency of all computed spin densities had been found with no discrepancy between the recomputed spin densities and our presented B3LYP data, conclusively showing that the SIE has no bearing on the results we report in our study.
    • See Computational Details for a general discussion of self- interaction error (SIE) in current DFT implementations. All spin distributions were recomputed with various hybrid and gradient-corrected density functionals, such as MPW1K, B3PW1K, MPW1PW91 and BP86. Very good internal consistency of all computed spin densities had been found with no discrepancy between the recomputed spin densities and our presented B3LYP data, conclusively showing that the SIE has no bearing on the results we report in our study.
  • 22
    • 26444556614 scopus 로고    scopus 로고
    • Schrödinger, LLC, Portland, OR
    • Jaguar 6.0 ; Schrödinger, LLC., Portland, OR, 2005.
    • (2005) Jaguar 6.0
  • 31
    • 65249113934 scopus 로고    scopus 로고
    • The assignment of the spin state of the ruthenium center on the basis of a Mulliken spin population analysis is the most commonly used procedure despite its well-known limitations. The well-known problem is that calculated Mulliken spin values come out somewhat lower than the ideal spins, i.e, 1.0 for an electronic doublet spin state. However, relative Mulliken spin values are more reliable and informative than absolute values. Therefore, we compare Mulliken populations for different dye complexes in order to reliably determine the change in oxidation state of the ruthenium center. The localization of the spin density is illustrated via spin density maps, and it has been verified by orbital population analyses
    • The assignment of the spin state of the ruthenium center on the basis of a Mulliken spin population analysis is the most commonly used procedure despite its well-known limitations. The well-known problem is that calculated Mulliken spin values come out somewhat lower than the ideal spins, i.e., 1.0 for an electronic doublet spin state. However, relative Mulliken spin values are more reliable and informative than absolute values. Therefore, we compare Mulliken populations for different dye complexes in order to reliably determine the change in oxidation state of the ruthenium center. The localization of the spin density is illustrated via spin density maps, and it has been verified by orbital population analyses.


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