Abstract
Systematic investigation of optoelectronic properties of curved carbon systems has been performed and the results have been compared with the representatives of flat carbon systems. Moreover, the application of third order dispersion corrected density functional tight binding method (with third order corrections of self-consistent charges) including Becke-Johnson dumping (DFTB3-D3(BJ)) has been validated in order to obtain reliable dimer structures for the calculations of charge transfer rates. Optoelectronic properties encompassed calculations of reorganization energies, energy difference between the singlet and triplet state, first hyperpolarizabilities, whereas the charge transfer rates have been calculated according to the equation of Marcus semi-empiric approach. The obtained results indicate that a wide list of outstanding features of buckybowls could be expanded for optoelectronic properties as well. Furthermore, it has also been shown that correlation in the form of the second order exponential decay between electron transfer rates and the specific structural property of buckybowls exists. This allows for computationally inexpensive assessment of electron hopping rates.
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