Self-consistent density functional calculation of the image potential at a metal surface

Jung, Jong Hyun; Alvarellos, J. E.; Chacón, Enrique; Garcı́a-González, P.

doi:10.1088/0953-8984/19/26/266008

Cited by 9 publications

(8 citation statements)

References 66 publications

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“…43 The aim of this section is to present a detailed derivation of the analytical asymptotic limit of V x ͑z͒ reported in Ref. 39 for a slab geometry.…”

Section: Asymptotics Of the Exact-exchange Ks Potentialmentioning

confidence: 99%

Exact-exchange Kohn-Sham potential, surface energy, and work function of jellium slabs

2008

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Exact-exchange self-consistent calculations of the Kohn-Sham potential, surface energy, and work function of jellium slabs are reported in the framework of the optimized effective potential ͑OEP͒ scheme of density functional theory. In the vacuum side of the jellium surface and at a distance z that is larger than the slab thickness, the exchange-only Kohn-Sham potential is found to be imagelike ͑ϳ−e 2 / z͒ but with a coefficient that differs from that of the classical image potential V im ͑z͒ =−e 2 / 4z. The three OEP contributions to the surface energy ͑kinetic, electrostatic, and exchange͒ are found to oscillate as a function of the slab thickness, as occurs in the case of the corresponding calculations based on the use of single-particle orbitals and energies obtained in the local-density approximation ͑LDA͒. The OEP work function presents large quantum size effects that are absent in the LDA and which reflect the intrinsic derivative discontinuity of the exact Kohn-Sham potential.

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“…43 The aim of this section is to present a detailed derivation of the analytical asymptotic limit of V x ͑z͒ reported in Ref. 39 for a slab geometry.…”

Section: Asymptotics Of the Exact-exchange Ks Potentialmentioning

confidence: 99%

Exact-exchange Kohn-Sham potential, surface energy, and work function of jellium slabs

2008

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“…Instead, as our main aim is the investigation of the field dependence of the image states in the end, we used a rather minimal mixing region and fixed the image plane and the vacuum level as our findings will not depend on the exact details of these states. More sophisticated schemes [27][28][29] trying to yield a consistent treatment of the short range correlations as in our DFT potentials and the long range correlations leading to the 1 / z have been proposed and can be applied in a further step to shed light on these details.…”

Section: Theorymentioning

confidence: 99%

Image potential and field states at Ag(100) and Fe(110) surfaces

2007

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By combining the first-principles concept based on the density functional theory with a model vacuum potential, we calculate image potential states and analogous ones in the presence of an electric field applied on a nonmagnetic Ag͑100͒ surface and a magnetic Fe͑110͒ surface. Our investigations are based on the Greenfunction embedding technique, which allows us to treat a truly semi-infinite surface and whence yields a continuum of bulk states. This turns out to be of crucial importance in order to investigate the qualitative difference between localized image or field states located in a band gap of the substrate and states in resonance with bulk states present at the same energies. This difference leads to remarkable changes in the binding energy versus field dispersion of the states. Furthermore, we show that in the case of the Fe͑110͒ surface, the calculated magnetic exchange splitting increases with the electric field and is also modified by the transition from field states to surface resonance states.

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“…This in turn modifies other interfacial properties, such as the capacitance or electrokinetic effects [4][5][6][7][8][9][10][11] . In addition, the response of the electronic distribution of the metal to an external perturbation, in particular the fact that its interface with vacuum is not infinitely sharp has been considered within Density Functional Theory (DFT), already in early studies in a simplified 1D geometry 12 and nowadays with more advanced functionals and atomically resolved surfaces 13,14 .…”

Section: Introductionmentioning

confidence: 99%

A molecular perspective on induced charges on a metallic surface

Pireddu,

Scalfi,

Rotenberg

2021

Preprint

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Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density at the electrode surface. However, such a simple description does not take into account features related to the atomic structure of the solid and to the molecular nature of the solvent and of the dissolved ions. In order to illustrate such effects and assess the ability of continuum electrostatics to describe the induced charge distribution, we investigate the behaviour of a gold electrode interacting with sodium or chloride ions fixed at various positions, in vacuum or in water, using all-atom constant-potential classical molecular dynamics simulations. Our analysis highlights important similarities between the two approaches, especially in vacuum conditions and when the ion is sufficiently far from the surface, as well as some limitations of the continuum description, namely neglecting the charges induced by the adsorbed solvent molecules and the screening effect of the solvent when the ion is close to the surface. While the detailed features of the charge distribution are system-specific, we expect some of our generic conclusions on the induced charge density to hold for other ions, solvents and electrode surfaces. Beyond this particular case, the present study also illustrates the relevance of such molecular simulations to serve as a reference for the design of improved implicit solvent models of electrode-electrolyte interfaces.

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Self-consistent density functional calculation of the image potential at a metal surface

Cited by 9 publications

References 66 publications

Exact-exchange Kohn-Sham potential, surface energy, and work function of jellium slabs

Exact-exchange Kohn-Sham potential, surface energy, and work function of jellium slabs

Image potential and field states at Ag(100) and Fe(110) surfaces

A molecular perspective on induced charges on a metallic surface

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