Electronic structure and dynamics of confined atoms

Abstract

Confined atomic systems are of great importance owing a multitude of possible applications in various areas of science and technology. Of particular interest are atoms encaged in the C60 molecule, A@C60, since the near-spherical symmetry of C60 simplifies theoretical studies, and the stability of C60 renders it amenable to experimental examination. A review of investigations of the electronic structure and dynamics of A@C60 is presented in this manuscript focusing on developments in the last decade. Addressed mainly are how the confinement affects electronic structure properties such as ionization potentials, localization of atomic electrons, Shannon entropy, correlation effects, relativistic interactions, and others. In the area of dynamics, photoionization and e-A@C60 scattering are reviewed and summarized, and the major effects of confinement on the dynamical properties, e.g., confinement resonances, hybridization, Wigner time delay, are delineated.

Confinement enhanced spin–orbit interchannel coupling effect on the atomic photoionization

“…The photoionization of an atom inside a fullerene has been a subject of intense research activities in the last few decades [31]. A distinctive feature in the photoionization spectrum of such systems is the presence of confinement oscillations resulting from the interference of escaping photoelectron's wavefunction with the part of it reflected from the confinement well .…”

Revisiting the generalized pseudospectral method: Energy degeneracies, radial expectation values, and Schwarz‐like inequalities of the shell‐confined atom

“…Investigation of confined atoms has attracted considerable interest in recent years due to their important roles in modeling atoms under extreme pressures or embedded in external environments [1–8]. The most widely employed confined model is the spherically confined atom where the motion of electrons is confined in a sphere with finite radius.…”

“…Theoretical investigations of the compression effect of an outer sphere on the electronic structure and dynamics of atomic systems have been extensively performed by many authors and have also been thoroughly reviewed, for example, [3–5]. The shell‐confined atoms, where the motion of electrons is restricted by two or more concentric, penetrable or impenetrable spheres, are of special interest in simulating atoms encapsulated by single or multiwalled fullerenes [8–12] and the core‐shell or multilayered structures in semiconductor quantum dots [13–16]. Here we are particularly interested in the shell‐confined one‐electron systems with two concentric impenetrable spheres.…”

Photoionization Cross Section for H@Cn${\text{H@C}}_{n}$ Implanted in Nonideal Classical Plasmas

“…[9][10][11][12][13] In theoretical studies, the Woods-Saxon potential model is the most suitable model for the static endohedral encapsulation process, both in terms of agreement with experimental results and a detailed description of the cage potential. [14] The characteristics of the energy levels and wave functions of H, Li and Na encapsulated by three different fullerene molecules are examined in ref. [15], in which the interaction between each carbon atom of the fullerene and the surrounding atom is modeled by the Lennard-Jones potential.…”