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Computational modeling and accurate simulations of localized surface plasmonresonance (LSPR) absorption properties are reported for gold nanobipyramids(GNBs), a class of metal nanoparticle that features highly tunable,geometrydependent optical properties. GNB bicone models with spherical tipsperformed best in reproducing experimental LSPR spectra while the comparisonwith other geometrical models provided a fundamental understanding of baseshapes and tip effects on the optical properties of GNBs. Our resultsdemonstrated the importance of averaging all geometrical parameters determinedfrom transmission electron microscopy images to build representative models ofGNBs. By assessing the performances of LSPR absorption spectra simulationsbased on a quasi-static approximation, we provided an applicability range ofthis approach as a function of the nanoparticle size, paving the way to thetheoretical study of the coupling between molecular electron densities andmetal nanoparticles in GNB-based nanohybrid systems, with potentialapplications in the design of nanomaterials for bioimaging, optics andphotocatalysis.

Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods