Comprehensive Study of Properties of a Endohedrally Confined Ca Atom using Relativistic Many-body Methods

TL;DR

This paper uses advanced relativistic many-body methods to investigate how confinement within a fullerene C60 affects the electronic properties of a calcium atom, revealing significant correlation effects and scattering behavior changes.

Contribution

It provides a comprehensive relativistic analysis of electron correlation effects on confined calcium atom properties, comparing multiple theoretical approaches and exploring scattering cross-sections.

Findings

Correlation energy magnitude increases with potential depth.

Relativistic methods show larger correlation effects than non-relativistic ones.

Confinement influences elastic scattering cross-sections significantly.

Abstract

We have carried out theoretical investigations of electron correlation effects on the atomic properties of the Ca atom trapped inside an attractive spherically symmetric potential well of an endohedral fullerene C$_{60}$ cluster. Relativistic coupled-cluster (RCC) theory has been employed to obtain electron correlation energy, ionization potential and dipole polarizability of this atom. We have also performed calculations using the Dirac-Hartree-Fock (DF), relativistic second-order many-body perturbation theory (RMBPT(2) method) and relativistic random phase approximation (RRPA) to demonstrate propagation of the correlation effects in these properties. Our results are compared with the reported calculations employing multi-configuration Hartree-Fock (MCHF) method in Phys. Rev. A {\bf 87}, 013409 (2016). We found trends in correlation energy with respect to the potential depth are same, but magnitudes are very large in the relativistic calculations. We have also determined the differential and total cross-sections for elastic scattering of electrons from the free and confined Ca atoms using the electronic charge densities from the Dirac-Hartree core-potential (DFCP) and RCC methods to demonstrate role of potential depth in these properties.