Report
Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles
| العنوان: | Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles |
|---|---|
| المؤلفون: | Nicoli, Luca, Sodomaco, Sveva, Lafiosca, Piero, Giovannini, Tommaso, Cappelli, Chiara |
| سنة النشر: | 2024 |
| المجموعة: | Condensed Matter Physics (Other) |
| مصطلحات موضوعية: | Condensed Matter - Mesoscale and Nanoscale Physics, Physics - Computational Physics, Physics - Optics |
| الوصف: | 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 ($\omega$FQF$\mu$), specifically designed to describe plasmonic substrates, and the polarizable Fluctuating Charges (FQ) classical force field to model the solvating environment. The resulting $\omega$FQF$\mu$/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. $\omega$FQF$\mu$/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. Comment: 25 pages, 7 figures |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2407.02650 |
| رقم الانضمام: | edsarx.2407.02650 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |