Comparative study of plasmon-resonance properties as a function of fullerene size using density functional theory

Fullerenes, the most stable finite-size carbon formations with a cage-like structure, exhibit unique spectroscopic properties. The occurrence of plasmon in such systems resulting from the collective excitations of its delocalized electrons, driven by an external electromagnetic field, makes the study of these systems very interesting [1, 2] with important applications in the field of plasmonics. In this study, the ground state of the fullerenes, C_n (n=60, 240 and 540), is investigated using a jellium-based density functional theory (DFT) approach with a gradient corrected exchange-correlation functional (LB94) [3]. A linear response framework of time-dependent DFT [3] is then employed to study the photoionization (PI) dynamics of these systems to probe the characteristics of plasmon resonances. The comparison among PI results of these fullerenes provide a comprehensive picture of the effect of the fullerene size on evolutions of plasmon properties and their underlying mechanism.

References

[1] Bertsch G F, Bulgac A, Tomanek D and Wang Y., Phys. Rev. Lett. 67, 2690 (1991).

[2] N Ju, A Bulgac, JW Keller., Phys. Rev. B 48, 9071(1993).

[3] J. Choi et al., Phys. Rev. A 95, 023404 (2017).