Real-Time Simulation of Ultrafast Electronic Dynamics of Nanoscale Systems Involving an Organic Molecule and a Nanoparticle Dimer

Huang, Xunkun; Liang, WanZhen

doi:10.1021/acs.jpclett.4c01337

J. Phys. Chem. Lett.

2024

DOI: 10.1021/acs.jpclett.4c01337

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Real-Time Simulation of Ultrafast Electronic Dynamics of Nanoscale Systems Involving an Organic Molecule and a Nanoparticle Dimer

Xunkun Huang,

WanZhen Liang

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Real-Time Formulation of Atomistic Electromagnetic Models for Plasmonics

Lafiosca,

Nicoli,

Pipolo

et al. 2024

J. Phys. Chem. C

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Investigating nanoplasmonics using time-dependent approaches permits shedding light on the dynamic optical properties of plasmonic structures, which are intrinsically connected with their potential applications in photochemistry and photoreactivity. This work proposes a real-time (RT) extension of our recently developed fully atomistic approaches ωFQ and ωFQFμ. These methods successfully reproduce quantum size effects in metal nanoparticles, including plasmon shifts for both simple and d-metals, even below the quantum size limit. Also, thanks to their atomistic nature and the phenomenological inclusion of quantum tunneling effects, they can effectively describe the optical response of subnanometer junctions. By incorporating real-time dynamics, the approach provides an efficient framework for studying the time-dependent optical behavior of metal nanostructures, including the decoherence of plasmon excitations.

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Real-Time Formulation of Atomistic Electromagnetic Models for Plasmonics

Lafiosca,

Nicoli,

Pipolo

et al. 2024

J. Phys. Chem. C

View full text Add to dashboard Cite

show abstract

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Real-Time Simulation of Ultrafast Electronic Dynamics of Nanoscale Systems Involving an Organic Molecule and a Nanoparticle Dimer

Cited by 1 publication

References 32 publications

Real-Time Formulation of Atomistic Electromagnetic Models for Plasmonics

Real-Time Formulation of Atomistic Electromagnetic Models for Plasmonics

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