Angle- and Energy-Resolved Photoelectron Distribution from Fullerenes and Endofullerenes

The discovery of C₆₀ and other spherical fullerenes revealed a unique class of carbon nanostructures, defined by their size, cage-like geometry, and high symmetry, which are spectroscopically eminent [1]. The hollow cage can accommodate atoms and form endohedral fullerenes.  The collective oscillations of the delocalized electrons in fullerenes give rise to a giant and another higher energy plasmon resonance [2, 3]. Despite extensive studies, the angle- and energy-resolved photoelectron distribution from fullerenes and endofullerenes remains largely unexplored [4]. In this study, we consider Cₙ and X@Cₙ (n = 60, 240; X = Ar, Mg) to investigate how plasmon excitations shape the photoelectron angular distribution and how these are modified by the fullerene–atom hybridization as well as the interchannel coupling in endohedral systems.  We employ a jellium-based linear response time-dependent density functional theory (LR-TDDFT) approach [2]. Photoelectron angular distribution is shown to be a highly sensitive probe to study plasmon dynamics and its impact on related emission features.

Keywords:  Fullerenes, Endohedral Fullerene, Plasmons, Angular distribution, Photoionization, Optical absorption

References

 [1]  Kroto et al., Nature (London), 318, 162 (1985).

 [2]  Choi et al. PRA 95, 023404 (2017).

 [3]  Scully et al., PRL 94, 065503 (2005).

 [4]  Barillot et al., PRA 91, 033413 (2015)