Ground state properties of a confined simple atom by C$_{60}$ fullerene

TL;DR

This paper uses Diffusion Monte Carlo simulations to analyze how confinement within a C$_{60}$ fullerene affects the ground state properties of hydrogen and helium atoms, including energy variations and electron distributions.

Contribution

It introduces a detailed numerical study of confined simple atoms within C$_{60}$, exploring effects of atom position and fullerene parameters on ground state properties.

Findings

Ground state energies vary with C$_{60}$ parameters and atom positions.

Electron distributions are mapped in the $x-z$ plane across different configurations.

Centered and off-centered atoms show distinct effects on system properties.

Abstract

We numerically study the ground state properties of endohedrally confined hydrogen (H) or helium (He) atom by a molecule of C$_{60}$. Our study is based on Diffusion Monte Carlo method. We calculate the effects of centered and small off-centered H- or He-atom on the ground state properties of the systems and describe the variation of ground state energies due to the C$_{60}$ parameters and the confined atomic nuclei positions. Finally, we calculate the electron distributions in $x-z$ plane in a wide range of C$_{60}$ parameters.