Wave packet propagation study of the charge transfer interaction in the F−–Cu(111) and –Ag(111) systems

Borisov, Andrei G.; Gauyacq, J.P.; Shabanov, Sergei V.

doi:10.1016/s0039-6028(01)01102-5

Cited by 34 publications

(17 citation statements)

References 46 publications

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“…3, the absorption and extinction cross-section can be considered to be equal. The numerical procedure to solve equation (6) is similar to the one used in the one-electron wave packet propagation, and it is detailed elsewhere [48][49][50][51] . The initial conditions ψ j (r, t = 0) correspond to non-perturbed K-S orbitals of the groundstate system.…”

Section: Methodsmentioning

confidence: 99%

Bridging quantum and classical plasmonics with a quantum-corrected model

et al. 2012

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Electromagnetic coupling between plasmonic resonances in metallic nanoparticles allows for engineering of the optical response and generation of strong localized near-fields. Classical electrodynamics fails to describe this coupling across sub-nanometer gaps, where quantum effects become important owing to non-local screening and the spill-out of electrons. However, full quantum simulations are not presently feasible for realistically sized systems. Here we present a novel approach, the quantum-corrected model (QCm), that incorporates quantummechanical effects within a classical electrodynamic framework. The QCm approach models the junction between adjacent nanoparticles by means of a local dielectric response that includes electron tunnelling and tunnelling resistivity at the gap and can be integrated within a classical electrodynamical description of large and complex structures. The QCm predicts optical properties in excellent agreement with fully quantum mechanical calculations for small interacting systems, opening a new venue for addressing quantum effects in realistic plasmonic systems.

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Section: Methodsmentioning

confidence: 99%

Bridging quantum and classical plasmonics with a quantum-corrected model

et al. 2012

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“…Since the detailed overview of the WPP method has been given elsewhere, 15,44,45 we only outline here the basic principles related to the present work. The core of the WPP method consists of the direct solution of the time-dependent Schrödinger equation for the wave function of the "active" electron.…”

Section: B Calculation Of the Energies And Lifetimes Of The Islandlomentioning

confidence: 99%

“…For further details, see Ref. 44. The initial conditions m ͑r , z , t =0͒ are defined in each m subspace of interest.…”

Section: ͑4͒mentioning

confidence: 99%

Excited states of Na nanoislands on the Cu(111) surface

et al. 2007

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Electronic states of one monolayer high Na nanoislands on the Cu͑111͒ surface are studied as a function of the nanoisland size. Properties of nanoislands such as one-electron states, the electron density, and the associated potential are obtained self-consistently within the density-functional formalism using a one-dimensional pseudopotential for the Cu͑111͒ substrate and the jellium model for Na. A wave packet propagation method is used to study the energies and lifetimes of quasistationary states localized at Na islands. For very large islands, island-localized states merge into the two-dimensional continuum of the Na quantum well state. Thus, we assign the quasistationary states studied as arising from the quantization of the two-dimensional quantum well continuum due to the finite island size. The scattering at the island boundaries results in the energy-conserving resonant electron transfer into the continuum of the substrate states broadening the island-localized states into resonances.

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“…The Fourier-grid pseudospectral method 47 was used for the calculation of the z and spatial derivatives in the propagator, whereas a Cayley transform 48 associated with a finite difference scheme and coordinate mapping was used for the part. 49 From the time-dependent electron wave function, m ͑r , t͒, and the corresponding survival amplitude A͑t͒,…”

Section: Theoretical Methodsmentioning

confidence: 99%

Theoretical study of electron confinement in Cu corrals on a Cu(111) surface

et al. 2008

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We present a theoretical study of the energies, lifetimes, wave functions, and decay paths of the excited electronic states in corral structures formed by Cu adatoms on the Cu͑111͒ surface. Three different corrals with 35, 48, and 70 Cu adatoms have been studied within a joint approach including the density functional theory and wave packet propagation. Confinement of the electronic surface state inside the corral structure leads to the formation of well-defined resonances in the density of electronic states. Particular emphasis is given in the present work to the role of excited electronic states localized on the ring of Cu adatoms forming the corral. While never discussed in the past for corral structures, these states are equivalent to the one-dimensional sp band of Cu atomic chains assembled on the Cu͑111͒ surface that has been recently studied thoroughly. The coupling between the confined surface state resonances and the sp state localized on the Cu ring have been studied in detail. It is shown that the sp state localized on the corral wall appears as a strong perturbation in the spectrum of confined states.

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Wave packet propagation study of the charge transfer interaction in the F−–Cu(111) and –Ag(111) systems

Cited by 34 publications

References 46 publications

Bridging quantum and classical plasmonics with a quantum-corrected model

Bridging quantum and classical plasmonics with a quantum-corrected model

Excited states of Na nanoislands on the Cu(111) surface

Theoretical study of electron confinement in Cu corrals on a Cu(111) surface

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