posted on 2024-01-02, 09:30authored byZacharias Liasi, Lasse Jensen, Kurt V. Mikkelsen
DNA-stabilized silver nanoclusters
have emerged as an intriguing
type of nanomaterial due to their unique optical and electronic properties,
with potential applications in areas such as biosensing and imaging.
The development of efficient methods for modeling these properties
is paramount for furthering the understanding and utilization of these
clusters. In this study, a hybrid quantum mechanical and molecular
mechanical approach for modeling the optical properties of a DNA-templated
silver nanocluster is evaluated. The influence of different parameters,
including ligand fragmentation, damping, embedding potential, basis
set, and density functional, is investigated. The results demonstrate
that the most important parameter is the type of atomic properties
used to represent the ligands, with isotropic dipole–dipole
polarizabilities outperforming the rest. This underscores the importance
of an appropriate representation of the ligands, particularly through
the selection of the properties used to represent them. Moreover,
the results are compared to experimental data, showing that the applied
methodology is reliable and effective for the modeling of DNA-stabilized
silver nanoclusters. These findings offer valuable insights that may
guide future computational efforts to explore and harness the potential
of these novel systems.