Structure and photon induced dynamics of a Na cluster inside a giant fullerene

Atomic clusters and their endohedral complexes have attracted significant research interest in the recent past[1, 2]. In this work, we study the ground state structure and the photoionization dynamics of a sodium cluster endohedrally confined in a giant fullerene (Na₂₀@C₂₄₀). The result shows that the ground state of this cluster-fullerene spherical dimer involves Na₂₀ levels somewhat hybridized with the unoccupied levels of C₂₄₀. The photo-induced plasmon and Auger excitations, including single-electron innershell excitations, in C₂₄₀ trigger a variety of processes such as the inter-Coulombic decay (ICD), Auger-ICD coherent decay and electron transfer mediated decay (ETMD). The impact of these processes on different ionization levels of the system, as computed by a DFT technique, will be presented.





REFERENCES



[1]Vitali Averbukh and Lorenz S Cederbaum. Interatomic electronic decay in endohedral fullerenes. Phys. Rev. Lett., 96, 053401 (2006).



[2] Rasheed Shaik et al., Plasmonic Resonant Intercluster Coulombic Decay, Phys. Rev. Lett 130, 233201 (2023).