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

ABSTRACT: Computational modeling and accurate simulations of localized surface plasmon resonance (LSPR) absorption properties are reported for gold nanobipyramids (GNBs), a class of metal nanoparticle that features highly tunable, geometry-dependent optical properties. GNB bicone models with spherical tips performed best in reproducing experimental LSPR spectra while the comparison with other geometrical models provided a fundamental understanding of base shapes and tip effects on the optical properties of GNBs. Our results demonstrated the importance of averaging all geometrical parameters determined from transmission electron microscopy images to build representative models of GNBs. By assessing the performances of LSPR absorption spectra simulations based on a quasi-static approximation, we provided an applicability range of this approach as a function of the nanoparticle size, paving the way to the theoretical study of the coupling between molecular electron densities and metal nanoparticles in GNB-based nanohybrid systems, with potential applications in the design of nanomaterials for bioimaging, optics and photocatalysis.

SUBMITTER: Marcheselli J

PROVIDER: S-EPMC7584360 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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

Marcheselli Jacopo J Chateau Denis D Lerouge Frederic F Baldeck Patrice P Andraud Chantal C Parola Stephane S Baroni Stefano S Corni Stefano S Garavelli Marco M Rivalta Ivan I

Journal of chemical theory and computation 20200521 6

Computational modeling and accurate simulations of localized surface plasmon resonance (LSPR) absorption properties are reported for gold nanobipyramids (GNBs), a class of metal nanoparticle that features highly tunable, geometry-dependent optical properties. GNB bicone models with spherical tips performed best in reproducing experimental LSPR spectra while the comparison with other geometrical models provided a fundamental understanding of base shapes and tip effects on the optical properties o ...[more]

PMID: 32379444

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Project description:Efficient substrates for surface-enhanced Raman spectroscopy (SERS) are under constant development, since time-consuming and costly fabrication routines are often an issue for high-throughput spectroscopy applications. In this research, we use a two-step fabrication method to produce self-organized parallel-oriented plasmonic gold nanostructures. The fabrication routine is ready for wafer-scale production involving only low-energy ion beam irradiation and metal deposition. The optical spectroscopy features of the resulting structures show a successful bidirectional plasmonic response. The localized surface plasmon resonances (LSPRs) of each direction are independent from each other and can be tuned by the fabrication parameters. This ability to tune the LSPR characteristics allows the development of optimized plasmonic nanostructures to match different laser excitations and optical transitions for any arbitrary analyte. Moreover, in this study, we probe the polarization and wavelength dependence of such bidirectional plasmonic nanostructures by a complementary spectroscopic ellipsometry and Raman spectroscopy analysis. We observe a significant signal amplification by the SERS substrates and determine enhancement factors of over a thousand times. We also perform finite element method-based calculations of the electromagnetic enhancement for the SERS signal provided by the plasmonic nanostructures. The calculations are based on realistic models constructed using the same particle sizes and shapes experimentally determined by scanning electron microscopy. The spatial distribution of electric field enhancement shows some dispersion in the LSPR, which is a direct consequence of the semi-random distribution of hotspots. The signal enhancement is highly efficient, making our SERS substrates attractive candidates for high-throughput chemical sensing applications in which directionality, chemical stability, and large-scale fabrication are essential requirements.

Dataset Information

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

Publications

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

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