3 years ago

Carbon Nano-onions as Photosensitizers: Stacking-Induced Red-Shift

Carbon Nano-onions as Photosensitizers: Stacking-Induced
Matthias Lein, Muhammad Ali Hashmi
We have investigated the double-layered carbon nano-onions (CNOs) C20@C60, C20@C80, C60@C180, C60@C240, C80@C240, and C240@C540 as well as their triple-layered analogues C60@C240@C540 and C80@C240@C540 with high-level electronic structure calculations. We were able to show that earlier work, which showed the free rotation of the inner fullerene in a CNO, does not extend to multilayered CNOs. We show that the likely reason for this immobility of the outer layers is the superadditivity of the interaction energies between individual shells, i.e., the total interaction energy of all shells is larger than the sum of all individual interaction energies between pairs of shells. We also show how the electronic states of individual fullerenes are polarized but essentially preserved in CNOs and how charge-transfer excitations between layers arise, which are significantly red-shifted to lower absorption energies compared to those of the free fullerenes. This allows CNOs to be utilized as photosensitizers in nanotechnology applications.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b11421

DOI: 10.1021/acs.jpcc.7b11421

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