Anionic formation in low-energy electron scattering from large fullerenes: their multiple functionalization

Author: 
Msezane A. Z., Felfli Z., Shaginyan V. R and Amusia M. Ya

The first low-energy electron elastic scattering total cross sections (TCSs) for C94, C96, C98, C120 and C136 fullerenes are reported. From the TCSs, calculated using our robust Regge pole methodology which fully embeds the crucial electron-electron correlations and the vital core-polarization interaction, we extract the binding energies (BEs) of the resultant anions formed during the collisions. Characterized by correlation and polarization induced dramatically sharp resonances manifesting long-lived metastable anionic formation, the TCSs demonstrate that when subjected to varying gentle electron impact energy the investigated fullerenes respond through rich resonance structures, representing doorway states to stable ground state anionic formation. These results significantly widen the selection scope of tunable fullerenes for multiple functionalization through their anions in inter alia nanocatalysis, organic solar cells and sensor technology. In particular the series of resonances could provide a mechanism for dumping out the hot-carriers thereby eliminating/minimizing their liability in the efficient operation of robust organic solar cells. The HOMO-LUMO energy gaps for the fullerenes are estimated to assess their stability.

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DOI: http://dx.doi.org/10.24327/ijcar.2017.8509.1374