Practical Considerations for Simulating the Plasmonic Properties of Metal Nanoparticles

Simulating the plasmonic properties of colloidally derived metal nanoparticles with accuracy to their experimentally observed measurements is challenging due to the many structural and compositional parameters that influence their scattering and absorption properties. Correlation between single nanoparticle scattering measurements and simulated spectra emphasize these strong structural and compositional relationships, providing insight into the design of plasmonic nanoparticles. This Perspective builds from this history to highlight how the structural features of models used in simulation methods such as those based on the Finite-Difference Time-Domain (FDTD) method and Discrete Dipole Approximation (DDA) are of critical consideration for correlation with experiment and ultimately prediction of new nanoparticle properties. High-level characterizations such as electron tomography are discussed as ways to advance the accuracy of models used in such simulations, allowing the plasmonic properties of structurally complex nanoparticles to be better understood. However, we also note that the field is far from bringing experiment and simulation into agreement for plasmonic nanoparticles with complex compositions, reflecting analytical challenges that inhibit accurate model generation. Potential directions for addressing these challenges are also presented.