A computational laboratory experiment
is carried out to investigate
the size-, geometry-, and chemistry-dependent properties of small
molecules known as polycyclic aromatic hydrocarbons (PAHs) at the
Facultad de Ingeniería (Universidad Nacional de La Plata, UNLP),
Buenos Aires, Argentina. This computational research was adapted for
upper-division undergraduate and initial graduate education levels.
Due to the adverse circumstances of the pandemic, students were challenged
to perform theoretical calculations on a regular computer at home.
They were able to model PAH molecules similar to graphene quantum
dots (GQDs) and learn how to use various open and freely available
softwares, including visual molecular dynamics (VMD), Avogadro, nanoHUB.org,
and ORCA. Through these computational tools, students designed PAHs
of various sizes, geometries, and functional groups in order to study
some of their optoelectronic properties. They simulated UV–vis
absorbance spectra based on changes in size, geometry, and chemistry
at the edges of the GQDs. Students then calculated the energy of the
HOMO–LUMO gap and compared using three different methods included
in ORCA corresponding to Hartree–Fock (H–F) approximation,
density functional theory (DFT), and time-dependent DFT (TD-DFT).
Finally, based on the results obtained, students propose the construction
of more efficient solar devices by tuning the size and geometry of
GQDs.