From Nano‐ to Picocavities: The Role of Atomistic Features
- 1Department of Physics University of Rome Tor Vergata, and INFN Rome Italy
- 2Scuola Normale Superiore Pisa Italy
- 3Department of Chemical Sciences University of Padova Padova Italy
Abstract
Understanding how atomistic structural features reshape plasmonic properties is essential for the rational design of nanostructures for enhancing light‐matter interactions at the nanoscale. Here, we investigate the optical response of realistic Ag and Au nanocavities by means of the fully atomistic frequency‐dependent fluctuating charges and fluctuating dipoles (ωFQFμ) approach, which enables the description of realistic systems while also accounting for quantum tunneling effects. We compare nanocavities formed by smooth tip‐substrate junctions with picocavities generated by atomistically defined needles. We further push the analysis to the ultimate atomistic limit by considering a picocavity formed by a single adatom. By combining absorption spectra, induced charge densities, electric field maps, and effective localization areas, we show that atomistic details strongly affect plasmon modes, field confinement, and enhancement. Remarkably, Ag and Au nanostructures display similar but distinct plasmonic behaviors, reflecting the different intrinsic electronic responses of the two metals. These results establish a direct structure‐property relation between atomic‐scale morphology and plasmon localization, providing physical insight for the design of plasmonic cavities with tailored near‐field properties.
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BibTeX
@article{giovannini2026from,
title = {{From Nano‐ to Picocavities: The Role of Atomistic Features}},
author = {Tommaso Giovannini and Luca Bonatti and Luca Nicoli and Stefano Corni and Chiara Cappelli},
journal = {Small Structures},
year = {2026},
month = oct,
doi = {10.1002/sstr.70604},
url = {https://doi.org/10.1002/sstr.70604},
note = {CC BY},
}
RIS
TY - JOUR
TI - From Nano‐ to Picocavities: The Role of Atomistic Features
AU - Tommaso Giovannini
AU - Luca Bonatti
AU - Luca Nicoli
AU - Stefano Corni
AU - Chiara Cappelli
PY - 2026
DA - 2026/10/25
JO - Small Structures
DO - 10.1002/sstr.70604
UR - https://doi.org/10.1002/sstr.70604
AB - Understanding how atomistic structural features reshape plasmonic properties is essential for the rational design of nanostructures for enhancing light‐matter interactions at the nanoscale. Here, we investigate the optical response of realistic Ag and Au nanocavities by means of the fully atomistic frequency‐dependent fluctuating charges and fluctuating dipoles (ωFQFμ) approach, which enables the description of realistic systems while also accounting for quantum tunneling effects. We compare nanocavities formed by smooth tip‐substrate junctions with picocavities generated by atomistically defined needles. We further push the analysis to the ultimate atomistic limit by considering a picocavity formed by a single adatom. By combining absorption spectra, induced charge densities, electric field maps, and effective localization areas, we show that atomistic details strongly affect plasmon modes, field confinement, and enhancement. Remarkably, Ag and Au nanostructures display similar but distinct plasmonic behaviors, reflecting the different intrinsic electronic responses of the two metals. These results establish a direct structure‐property relation between atomic‐scale morphology and plasmon localization, providing physical insight for the design of plasmonic cavities with tailored near‐field properties.
SN - 2688-4062
ER -