Electron elastic scattering off polarizable $A$@C$_{60}$: The complete study within a particular theory

TL;DR

This paper investigates electron elastic scattering off endohedral fullerenes A@C60, accounting for polarization effects of both the cage and the encapsulated atom using a combined model and first-principle approach, revealing significant impacts and dependencies.

Contribution

It introduces a comprehensive theoretical framework that combines a spherical potential model with Dyson equation-based polarization effects for electron scattering on A@C60.

Findings

Polarization significantly affects scattering outcomes.

Differences observed between static and polarized models.

Dependence of scattering on atom size and polarizability.

Abstract

A deeper insight into electron elastic scattering off endohedral fullerenes $A$@C$_{60}$ is provided. The study accounts for polarization of both the encapsulated atom $A$ and C$_{60}$ cage by an incident electron. It is carried out in the framework of the combination of both a model and the first-principle approximations. A core principle of the model is that the C$_{60}$ cage itself is presented by an attractive spherical potential of a certain inner radius, thickness, and depth. The main idea of the first-principle approximation is that the polarization of $A$@C$_{60}$ by an incident electron is accounted with the help of the Dyson equation for the self-energy part of the Green's function of an incident electron. Calculations are performed for, and comparison is made between the individual cases: (a) when $A$@C$_{60}$ is regarded as a static system, (b) when C$_{60}$ is a static cage, but the encapsulated atom is polarizable, (c) when both C$_{60}$ and $A$ are polarized simultaneously but independently of each other, and (d), as the most general scenario, when polarizabilities of C$_{60}$ and $A$ are coupled. Spectacular similarities and discrepancies between results of each of the exploited approximations are demonstrated. Revealed features of the overall significant impact of $A$@C$_{60}$ polarization by an incident electron on its elastic scattering off $A$@C$_{60}$ are demonstrated. Choosing Ne, Xe, and Ba as "probing" atoms, the dependence of $e + A@{\rm C_{60}}$ scattering on the size and polarizability of the encapsulated atom is unraveled.