Theoretical investigation of the adsorption of alkali metals on a Cu(111) surface

Padilla-Campos, Luis; Toro–Labbé, Alejandro; Maruani, J.

doi:10.1016/s0039-6028(97)00089-7

Cited by 34 publications

(16 citation statements)

References 26 publications

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“…52͒ and also theoretically, with different methods. [53][54][55] All these studies agree in identifying the equilibrium position of the K atom in the p͑2 ϫ 2͒ phase as the atop one. The equilibrium distances reported by these investigations are, however, different.…”

Section: A Electronic Propertiessupporting

confidence: 52%

“…The experimental determination is 3.05Ϯ 0.02 Å while the theoretical ones are in general shorter, and vary according to the method used. Padilla-Campos et al 53 studied this system with a cluster model, comparing results obtained within the restricted Hartree-Fock ͑RHF͒ approach with those obtained within the DFT in the local density approximation ͑LDA͒. The RHF distance is 3.00 Å, being very close to the experimental value, while the DFT one, i.e., 2.90 Å, is slightly shorter.…”

Section: A Electronic Propertiesmentioning

confidence: 83%

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Electronic structure and lifetime broadening of a quantum-well state onp(2×2)K/Cu(111)

Achilli

Butti

Trioni³

et al. 2009

Phys. Rev. B

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We studied a quantum-well state ͑QWS͒ generated by the adsorption of one monolayer of K on Cu͑111͒ surface by means of a first principles approach. We calculated the electronic properties of the system within the Inglesfield's embedding method, which enables us to investigate the elastic linewidth of surface states. Our findings are in good agreement with recent experimental results obtained from photoemission spectroscopy measurements for binding energy and k ʈ dispersion. We also studied the contributions to the QWS linewidth due to electron-electron many-body effects and electron-phonon scattering in Hedin's GW approach and within the Debye model, respectively. The main contribution to the linewidth is due to intraband transitions within the QWS itself, accounting for ϳ16 meV to the total width. The elastic, electron-phonon, and interband transition contributions are smaller than 3 meV each.

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Section: A Electronic Propertiessupporting

confidence: 52%

Section: A Electronic Propertiesmentioning

confidence: 83%

Electronic structure and lifetime broadening of a quantum-well state onp(2×2)K/Cu(111)

Achilli

Butti

Trioni³

et al. 2009

Phys. Rev. B

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“…Li is modelled to study the effect of alkali metals since they are used as coating agent in order to increase the quantum efficiency of photocathodes [48]. The adsortion of these three species on the copper (111) surface has been extensively discussed in the literature [49][50][51]. The fcc and hcp sites are found to be the most stable, with differences in their adsorption energy of the order of 10…”

Section: Resultsmentioning

confidence: 99%

Photoemission simulation for photocathode design: theory and application to copper and silver surfaces

Camino

Noakes

Surman

et al. 2016

Computational Materials Science

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“…In this work, we calculate the energy of the adsorbed atoms of alkali and transition metals and the electron work function from metal substrates and make an attempt to interpret the formation of different adsorption structures from alkali and transition metals depending on the temperature, based on the comparison of their adsorption energies. Unlike other theoretical woks [1, 6,7], for the description of strong nonuniformity of the electron system in the subsurface region, we F. M. Dostoevskii Omsk State University, e-mail: matav@mail.ru. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No.…”

Section: Introductionmentioning

confidence: 99%

Calculation of energy characteristics of adsorption of metals

Матвеев

2007

Russ Phys J

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A. V. MatveevUDC 539.612.001Within the framework of the electron density functional, a technique is developed for calculation of the adsorption energy and variation in the electron work function for metal substrates due to metal atom adsorption. The corrections to the local density approximation, which are associated with non-uniformity of the electron density in the subsurface region and discontinuous ion charge distribution over the crystal lattice sites, are included into consideration. It is shown that adsorption of alkali metal atoms results in lower electron work function, while that of transition metals (cobalt, iron, and chromium) might both decrease and increase the electron work function. Formation of a variety of adsorption structures from metal atoms depending on the temperature is discussed.

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Theoretical investigation of the adsorption of alkali metals on a Cu(111) surface

Cited by 34 publications

References 26 publications

Electronic structure and lifetime broadening of a quantum-well state onp(2×2)K/Cu(111)

Electronic structure and lifetime broadening of a quantum-well state onp(2×2)K/Cu(111)

Photoemission simulation for photocathode design: theory and application to copper and silver surfaces

Calculation of energy characteristics of adsorption of metals

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