Abstracts Book - IMRC 2018

• SA1-P006
ELECTRONIC PROPERTIES OF AN ENDOHEDRAL HYDROGEN
IMPURITY AT EXTEME CONDITIONS
Cesar Martinez Flores 1 , Remigio Cabrera Trujillo 1
1 Instituto de Ciencias Físicas, UNAM, Fisica Atomica Molecular y Optica Experimentales, Mexico.
Atoms encapsulated inside a fullerene molecule, known as endohedral systems,
have received much attention in recent years because of their electronic
properties when subjected to spatial confinement. Applications of these
systems are in photovoltaic materials, quantum computing, or semiconductor
nanocrystals. In this work, we report the electronic properties of hydrogen atom
confined by a C60 fullerene cage by solving the time-independent Schrödinger
equation by means of a numerical finite-differences approach. To describe the
C60 fullerene cavity, we implement the static Woods–Saxon (WS) model potential
characterized by an inner radius R0, thickness Δ, and well depth V0. The electronic
properties of the confined hydrogen atom are reported as a function of the well
depth V0, emulating different electronic configurations of the endohedral cavity.
We report results for the Dipole and Generilized oscillator strength (DOS and
GOS) derived electronic properties, e.g., the photo-ionization cross section,
dipole polarizability, and the stopping cross section (projectile energy loss),
finding that the C60 cavity produces a drastic change in the electronic properties
for certain values of V0. For these well depth critical values, there occurs a
migration of the lowest energy level. As the well depth is increased, the 1s wavefunction
would be bound at the cavity region and the 2s wave-function takes the
characteristics of the unconfined 1s wave-function. This behavior is relevant in
the determination of the DOS and GOS and consequently in the electronic
properties. For example, we find that the electronic properties of the
endohedral cavity are reflected in the stopping cross section for low energy
collisions and large values of the well depth. We hope our findings motivate
further study on this system with realistic approaches and further experimental
work.
Acknowledgment:
This work was supported by grants DGAPA-UNAM PAPIIT-IN-106-617 and
LANCAD-UNAM-DGTIC-228 granted to RCT. CMF would like to thank CONACyT