A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics

Giovannini, Tommaso; Rosa, Marta; Corni, Stefano; Cappelli, Chiara

doi:10.1039/c8nr09134j

Cited by 35 publications

(99 citation statements)

References 63 publications

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“…The equation of motion of ωFQs is written in terms of the Drude model of conductance (Bade, 1957), adequately reformulated in case of charges (Giovannini et al, 2019e):…”

Section: ωFqmentioning

confidence: 99%

“…n 0 is the atomic electron density, < p > is the momentum of an electron averaged over all trajectories connecting i and j, andl ji = −l ij is the unit vector of the line connecting j to i. By replacing p with its expression in terms of the external electric field E(ω) within the Drude model (Giovannini et al, 2019e), Equation (1) can be rewritten in the frequency domain as:…”

Section: ωFqmentioning

confidence: 99%

“…In Equation (5), l 0 ij is the equilibrium distance between two nearest neighbors, whereas d and s are parameters determining the position of the inflection point and the steepness of the curve. It is worth noticing that due to the exponential decay of the Fermi-like function in Equation ( 5) (Esteban et al, 2012;Giovannini et al, 2019e), ωFQ is also capable of treating the quantum tunneling that governs the electron transfer between the atoms in the NP (Giovannini et al, 2019e).…”

Section: ωFqmentioning

confidence: 99%

“…where µ is the complex dipole moment, i runs over NP atoms, k represents the x, y, z positions of the i-th atom, and l runs over the x,y,z directions of the external electric field. c is the speed of light, and Im(α) is the imaginary part of the complex polarizability α. ωFQ has recently been developed and applied to describe the optical response of sodium (Na) nanoparticles (Giovannini et al, 2019e). In fact, due to the specificity of the model, it describes the conductive electrons only by neglecting any possible contribution arising from d-electrons.…”

Section: ωFqmentioning

confidence: 99%

“…An alternative fully atomistic classical model has recently been proposed by some of us (Giovannini et al, 2019e). Such an approach, named ωFQ (frequency-dependent Fluctuating Charges), is based on text-book concepts, i.e., the Drude model for conduction in metals, classical electrostatics, and quantum tunneling (Giovannini et al, 2019e). Each atom of the NP is endowed with an electric charge that is not fixed but can vary as a response to the externally applied oscillating electric field.…”

Section: Introductionmentioning

confidence: 99%

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Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches

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The fully atomistic model, ωFQ, based on textbook concepts (Drude theory, electrostatics, quantum tunneling) and recently developed by some of the present authors in Nanoscale, 11, 6004-6015 is applied to the calculation of the optical properties of complex Na, Ag, and Au nanostructures. In ωFQ, each atom of the nanostructures is endowed with an electric charge that can vary according to the external electric field. The electric conductivity between nearest atoms is modeled by adopting the Drude model, which is reformulated in terms of electric charges. Quantum tunneling effects are considered by letting the dielectric response of the system arise from atom-atom conductivity. ωFQ is challenged to reproduce the optical response of metal nanoparticles of different sizes and shapes, and its performance is compared with continuum Boundary Element Method (BEM) calculations.

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“…The equation of motion of ωFQs is written in terms of the Drude model of conductance (Bade, 1957), adequately reformulated in case of charges (Giovannini et al, 2019e):…”

Section: ωFqmentioning

confidence: 99%

Section: ωFqmentioning

confidence: 99%

Section: ωFqmentioning

confidence: 99%

Section: ωFqmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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QM/AMOEBA description of properties and dynamics of embedded molecules

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Bondanza

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et al. 2023

WIREs Comput Mol Sci

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We describe the development, implementation, and application of a polarizable QM/MM strategy, based on the AMOEBA polarizable force field, for calculating molecular properties and performing dynamics of molecular systems embedded in complex matrices. We show that polarizable QM/MM is a well‐understood, mature technology that can be deployed using a state‐of‐the‐art implementation that combines efficient numerical methods and linear scaling techniques. Thanks to these numerical advances and to the availability of parameters for a wide manifold of systems in the AMOEBA force field, polarizable QM/AMOEBA can be used for advanced production applications, that range from the prediction of spectroscopies to ground‐ and excited‐state multiscale ab initio molecular dynamics simulations.This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Combined QM/MM Methods

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QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models

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et al. 2023

J. Chem. Theory Comput.

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We present quantum mechanics (QM)/frequency dependent fluctuating charge (QM/ωFQ) and fluctuating dipoles (QM/ωFQFμ) multiscale approaches to model surface-enhanced Raman scattering spectra of molecular systems adsorbed on plasmonic nanostructures. The methods are based on a QM/ classical partitioning of the system, where the plasmonic substrate is treated by means of the atomistic electromagnetic models ωFQ and ωFQFμ, which are able to describe in a unique fashion and at the same level of accuracy the plasmonic properties of noble metal nanostructures and graphene-based materials. Such methods are based on classical physics, i.e. Drude conduction theory, classical electrodynamics, and atomistic polarizability to account for interband transitions, by also including an ad-hoc phenomenological correction to describe quantum tunneling. QM/ωFQ and QM/ωFQFμ are thus applied to selected test cases, for which computed results are compared with available experiments, showing the robustness and reliability of both approaches.

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A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics

Abstract: Classical fully atomistic approach with quantum tunneling effects for nanoplasmonics.

Cited by 35 publications

References 63 publications

Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches

Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches

QM/AMOEBA description of properties and dynamics of embedded molecules

QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models

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