Intermolecular interactions in the liquid crystal-fullerene C70 system

Gryaznova, M. V.; Danilov, V. V.; Rylkov, V. V.; Sosnov, E. N.

doi:10.1134/1.1307440

Cited by 1 publication

(2 citation statements)

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“…Based on the geometries of those stable ground states, we calculate their electronic absorption spectra and display the results in Figure , and the UV–vis peak half-width at half height is 0.15 eV for all fullerenes, which is used to fit the experimental spectra of C 60 and C 70 . It is seen that the spectra of C 60 has the well-known narrow absorption band around 4.30 eV. , The detailed analysis shows that this narrow band comes from S 0 to S 55 , S 56 , and S 57 transitions with similar oscillator strengths of 0.29, consistent with a previous report . With the increase of n in fullerene C n , as expected, the maximal absorption peaks have red-shifts.…”

Section: Results and Discussionsupporting

confidence: 89%

“…It is seen that the spectra of C 60 has the well-known narrow absorption band around 4.30 eV. 62,63 The detailed analysis shows that this narrow band comes from S 0 to S 55 , S 56 , and S 57 transitions with similar oscillator strengths of 0.29, consistent with a previous report. 64 With the increase of n in fullerene C n , as expected, the maximal absorption peaks have red-shifts.…”

Section: Structures and Singlet Excited-state Properties Of Fullerenessupporting

confidence: 87%

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Intersystem Crossing Rates of Isolated Fullerenes: Theoretical Calculations

2017

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Although the triplet states of fullerenes have prosperous applications, it remains unclear how the structural parameters of singlet and triplet states control the intersystem crossing (ISC) rates. Here, electronic structure calculations (reorganization energy, driving force, and spin-orbit coupling) and a rate theory (Marcus formula) are employed to quantitatively predict the ISC rates of isolated fullerenes C (n = 60-110). The results demonstrate that the driving force is not the only factor to predict the ISC rates. For instance, although C, C, and C have the favorable driving force, the ISC rates are close to zero because of small spin obit couplings, whereas small ISC rates of C and C result from quite small reorganization energies. Meanwhile, in addition to well-known C and C, C possesses good ISC property with obviously large ISC rate. C also has a higher triplet-state energy than singlet-state oxygen energy; it may thus have a good photoactive property.

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Section: Results and Discussionsupporting

confidence: 89%