2009
DOI: 10.5764/tcf.2009.21.5.035
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Electrochemical Studies on Heptamethine Cyanine Dyes

Abstract: -Computational calculations of molecular orbital and electrochemical redox/oxidation potentials are of very importance to determine the compound properties. The energy levels of molecular orbital were calculated by the density function theory (DFT) with exchange correction functional of local density approximation (LSA) based on the Perdew-Wang (PWC) setting and cyclic voltammetry.

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Cited by 8 publications
(4 citation statements)
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“…The value of E eg evaluated using onset potentials is closer to the optical band gap than that evaluated using peak potentials because electron transfer occurs through a neutral film around the onset potentials . Although E eg is usually larger than the optical band gap, it is significant in the analysis of the electrochemical properties of fullerene films and their practical applications in some devices (e.g., organic solar cells). , Therefore, through the analysis of E eg , the effect of the surrounding medium on the interfacial barrier between a fullerene film and a Au(111) electrode can be estimated.…”
Section: Resultsmentioning
confidence: 99%
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“…The value of E eg evaluated using onset potentials is closer to the optical band gap than that evaluated using peak potentials because electron transfer occurs through a neutral film around the onset potentials . Although E eg is usually larger than the optical band gap, it is significant in the analysis of the electrochemical properties of fullerene films and their practical applications in some devices (e.g., organic solar cells). , Therefore, through the analysis of E eg , the effect of the surrounding medium on the interfacial barrier between a fullerene film and a Au(111) electrode can be estimated.…”
Section: Resultsmentioning
confidence: 99%
“…By means of electron-energy-loss spectroscopy (EELS), the optical band gaps have been estimated to be 1.7 eV for C 60 and 1.8 eV for C 70 . However, electrochemical measurements reveal larger band gaps. , In general, E eg has been reported to be larger than the optical band gap. , , This difference can be explained by the interfacial barrier between the film and the electrode surface . The value of E eg evaluated using onset potentials is closer to the optical band gap than that evaluated using peak potentials because electron transfer occurs through a neutral film around the onset potentials .…”
Section: Resultsmentioning
confidence: 99%
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“…0.42V was applied for E 1/2 (Ferrocence) value in this equation 4,[15][16][17][18] . LUMO values using onset and peak potentials for pyrene based molecule were obtained for -3.37eV and -3.13eV, respectively.…”
Section: Resultsmentioning
confidence: 99%