2019/10/25 by M. Ya. Amusia, Amusia, M. Ya., A. S. Baltenkov +3
Chemistry · Engineering · Materials Science · #Advanced Theoretical and Applied Studies in Material Sciences and Geometry #Atomic and Molecular Clusters (physics.atm-clus) #Carbon Nanotubes in Composites #FOS: Physical sciences #Fullerene Chemistry and Applications
paper · pdf · doi:10.48550/arxiv.1910.12761
openalex publication_date 2019/10/25 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In this Letter, we investigate the variation of endohedral A@CN potential due to addition at the center of it a positive charge, for example, in the process of atom A photoionization. Using a reasonable model to describe the fullerenes shell, we managed to calculate the variation that is a consequence of the monopole polarization of CN shell. We analyze model potentials with flat and non-flat bottoms and demonstrate that the phenomenological potentials that properly simulates the C60 shell potential should belong to a family of potentials with a non-flat bottom. As concrete example, we use the Lorentz-bubble model potential. By varying the thickness of this potential, we describe the various degrees of the monopole polarization of the C60 shell by positive electric charge in the center of the shell. We calculated the photoionization cross-sections of He, Ar and Xe atoms located at the center of C60 shell with and without taking into account accompanying this process monopole polarization of the fullerenes shell. Unexpectedly, we found that the monopole polarization do not affect the photoionization cross sections of these endohedral atoms.