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Electronic and crystal structure of the Pt(111)-(√3 × √3)R30°-K system. / Koroteev, Yu. M.; Chulkov, E. V.

In: Surface Science, Vol. 678, 01.12.2018, p. 99-105.

Research output: Contribution to journal › Article › peer-review

Harvard

Koroteev, YM & Chulkov, EV 2018, 'Electronic and crystal structure of the Pt(111)-(√3 × √3)R30°-K system', Surface Science, vol. 678, pp. 99-105. https://doi.org/10.1016/j.susc.2018.04.007

APA

Koroteev, Y. M., & Chulkov, E. V. (2018). Electronic and crystal structure of the Pt(111)-(√3 × √3)R30°-K system. Surface Science, 678, 99-105. https://doi.org/10.1016/j.susc.2018.04.007

Vancouver

Koroteev YM, Chulkov EV. Electronic and crystal structure of the Pt(111)-(√3 × √3)R30°-K system. Surface Science. 2018 Dec 1;678:99-105. https://doi.org/10.1016/j.susc.2018.04.007

Author

Koroteev, Yu. M. ; Chulkov, E. V. / Electronic and crystal structure of the Pt(111)-(√3 × √3)R30°-K system. In: Surface Science. 2018 ; Vol. 678. pp. 99-105.

BibTeX

@article{6b136a6601524213a7ec36500bc2b1e8,
title = "Electronic and crystal structure of the Pt(111)-(√3 × √3)R30°-K system",
abstract = "We present the density functional calculation results for K adsorption on Pt(111) in a (√3 × √3)R30° structure. The site preference, surface relaxation, work function, and electron structure of the system are analyzed. The hcp hollow position is found to be the most favorable for K adsorption. The calculated surface relaxations and adsorption geometry are in agreement with available experimental data. It is demonstrated that the K adsorption leads to the disappearance of a number of platinum surface and resonance states in the energy region above −2 eV and to the appearance of new platinum surface features, as well as bands that are significantly localized at the adsorbate. It is found that the K adsorption 1) transforms the Shockley surface state lying in the bulk band gap near the Γ¯ point on the clean Pt surface into the state localized at the K adlayer and 2) pushes this state up in energy by about 0.17 eV relative to the bottom of the bulk band gap. It is shown that the Rashba spin-orbit strength parameter in this state is surprisingly greater than the respective parameter in the Shockley surface state on Au(111) and Bi(111).",
keywords = "Density functional calculations, Relativistic effects, Surface electronic structure, Work function, IMAGE POTENTIAL STATES, ALKALI-METALS, WORK FUNCTION, PT(111), ADSORPTION, EXCITED-STATES, DIFFUSION-COEFFICIENT, SURFACE-DIFFUSION, POTASSIUM, SCATTERING",
author = "Koroteev, {Yu. M.} and Chulkov, {E. V.}",
year = "2018",
month = dec,
day = "1",
doi = "10.1016/j.susc.2018.04.007",
language = "English",
volume = "678",
pages = "99--105",
journal = "Surface Science",
issn = "0039-6028",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Electronic and crystal structure of the Pt(111)-(√3 × √3)R30°-K system

AU - Koroteev, Yu. M.

AU - Chulkov, E. V.

PY - 2018/12/1

Y1 - 2018/12/1

N2 - We present the density functional calculation results for K adsorption on Pt(111) in a (√3 × √3)R30° structure. The site preference, surface relaxation, work function, and electron structure of the system are analyzed. The hcp hollow position is found to be the most favorable for K adsorption. The calculated surface relaxations and adsorption geometry are in agreement with available experimental data. It is demonstrated that the K adsorption leads to the disappearance of a number of platinum surface and resonance states in the energy region above −2 eV and to the appearance of new platinum surface features, as well as bands that are significantly localized at the adsorbate. It is found that the K adsorption 1) transforms the Shockley surface state lying in the bulk band gap near the Γ¯ point on the clean Pt surface into the state localized at the K adlayer and 2) pushes this state up in energy by about 0.17 eV relative to the bottom of the bulk band gap. It is shown that the Rashba spin-orbit strength parameter in this state is surprisingly greater than the respective parameter in the Shockley surface state on Au(111) and Bi(111).

AB - We present the density functional calculation results for K adsorption on Pt(111) in a (√3 × √3)R30° structure. The site preference, surface relaxation, work function, and electron structure of the system are analyzed. The hcp hollow position is found to be the most favorable for K adsorption. The calculated surface relaxations and adsorption geometry are in agreement with available experimental data. It is demonstrated that the K adsorption leads to the disappearance of a number of platinum surface and resonance states in the energy region above −2 eV and to the appearance of new platinum surface features, as well as bands that are significantly localized at the adsorbate. It is found that the K adsorption 1) transforms the Shockley surface state lying in the bulk band gap near the Γ¯ point on the clean Pt surface into the state localized at the K adlayer and 2) pushes this state up in energy by about 0.17 eV relative to the bottom of the bulk band gap. It is shown that the Rashba spin-orbit strength parameter in this state is surprisingly greater than the respective parameter in the Shockley surface state on Au(111) and Bi(111).

KW - Density functional calculations

KW - Relativistic effects

KW - Surface electronic structure

KW - Work function

KW - IMAGE POTENTIAL STATES

KW - ALKALI-METALS

KW - WORK FUNCTION

KW - PT(111)

KW - ADSORPTION

KW - EXCITED-STATES

KW - DIFFUSION-COEFFICIENT

KW - SURFACE-DIFFUSION

KW - POTASSIUM

KW - SCATTERING

UR - http://www.scopus.com/inward/record.url?scp=85046829467&partnerID=8YFLogxK

U2 - 10.1016/j.susc.2018.04.007

DO - 10.1016/j.susc.2018.04.007

M3 - Article

AN - SCOPUS:85046829467

VL - 678

SP - 99

EP - 105

JO - Surface Science

JF - Surface Science

SN - 0039-6028

ER -

ID: 36280132