Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866929407876136960 |
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| author | Nicoli, Luca Sodomaco, Sveva Lafiosca, Piero Giovannini, Tommaso Cappelli, Chiara |
| author_facet | Nicoli, Luca Sodomaco, Sveva Lafiosca, Piero Giovannini, Tommaso Cappelli, Chiara |
| contents | A novel fully atomistic multiscale classical approach to model the optical response of solvated real-size plasmonic nanoparticles (NPs) is presented. The model is based on the coupling of the Frequency Dependent Fluctuating Charges and Fluctuating Dipoles ($ω$FQF$μ$), specifically designed to describe plasmonic substrates, and the polarizable Fluctuating Charges (FQ) classical force field to model the solvating environment. The resulting $ω$FQF$μ$/FQ approach accounts for the interactions between the radiation and the NP, as well as with the surrounding solvent molecules, by incorporating mutual interactions between the plasmonic substrate and solvent. $ω$FQF$μ$/FQ is validated against reference TD-DFTB/FQ calculations, demonstrating remarkable accuracy, particularly in reproducing plasmon resonance frequency shifts for structures below the quantum-size limit. The flexibility and reliability of the approach are also demonstrated by simulating the optical response of homogeneous and bimetallic NPs dissolved in pure solvents and solvent mixtures. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_02650 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles Nicoli, Luca Sodomaco, Sveva Lafiosca, Piero Giovannini, Tommaso Cappelli, Chiara Mesoscale and Nanoscale Physics Computational Physics Optics A novel fully atomistic multiscale classical approach to model the optical response of solvated real-size plasmonic nanoparticles (NPs) is presented. The model is based on the coupling of the Frequency Dependent Fluctuating Charges and Fluctuating Dipoles ($ω$FQF$μ$), specifically designed to describe plasmonic substrates, and the polarizable Fluctuating Charges (FQ) classical force field to model the solvating environment. The resulting $ω$FQF$μ$/FQ approach accounts for the interactions between the radiation and the NP, as well as with the surrounding solvent molecules, by incorporating mutual interactions between the plasmonic substrate and solvent. $ω$FQF$μ$/FQ is validated against reference TD-DFTB/FQ calculations, demonstrating remarkable accuracy, particularly in reproducing plasmon resonance frequency shifts for structures below the quantum-size limit. The flexibility and reliability of the approach are also demonstrated by simulating the optical response of homogeneous and bimetallic NPs dissolved in pure solvents and solvent mixtures. |
| title | Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles |
| topic | Mesoscale and Nanoscale Physics Computational Physics Optics |
| url | https://arxiv.org/abs/2407.02650 |