https://doi.org/10.1140/epjp/s13360-023-04188-7
Regular Article
Structural properties and quantum information measures of H, Li and Na atoms endohedrally captured in C
and C
cages
1
Department of Physics, Aliah University, IIA/27, Newtown, 700160, Kolkata, India
2
Department of Applied Chemistry, National Yang Ming Chiao Tung University, 300093, Hsinchu City, Taiwan, ROC
3
School of Chemistry, University of Hyderabad, 500046, Hyderabad, India
Received:
21
February
2023
Accepted:
13
June
2023
Published online:
30
June
2023
Ritz variational principle has been utilized to study the structural properties of the valence electron of the endohedrally captured H, Li and Na atom in fullerene C and C cages. The cage environment is incorporated by considering a spherical shell model potential. On the other hand, the interaction between the core and the valence electron corresponding to Li and Na atom has been mimicked by another model potential. The effect of the fullerene C and C cages on the total energy eigenvalue and different energy components contributing to the total energy (e.g. kinetic energy, Coulombic part of the potential energy, total cage potential etc.) has been studied for all H, Li and Na atoms. The position space as well as momentum space geometrical properties, variance, and Pearson correlation coefficient are also included in the present work. We have estimated the one-electron radial charge density in both position and momentum space which are clearly depicting the effect of the cage on the valence electron of H, Li and Na atom. Further, we have shown the effect of the fullerene cages on both position and momentum space Shannon, Fisher and disequilibrium entropies corresponding to all the above-mentioned atoms.
Copyright comment Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
