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Electronic and crystal structure of the Pt(111)-(2 × 2)-K and Cu(111)-(2 × 2)-K systems. / Koroteev, Yu. M.; Chulkov, E. V.

в: Advances in Quantum Chemistry, Том 80, 2019, стр. 175-197.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Koroteev, YM & Chulkov, EV 2019, 'Electronic and crystal structure of the Pt(111)-(2 × 2)-K and Cu(111)-(2 × 2)-K systems', Advances in Quantum Chemistry, Том. 80, стр. 175-197. https://doi.org/10.1016/bs.aiq.2019.07.002

APA

Koroteev, Y. M., & Chulkov, E. V. (2019). Electronic and crystal structure of the Pt(111)-(2 × 2)-K and Cu(111)-(2 × 2)-K systems. Advances in Quantum Chemistry, 80, 175-197. https://doi.org/10.1016/bs.aiq.2019.07.002

Vancouver

Koroteev YM, Chulkov EV. Electronic and crystal structure of the Pt(111)-(2 × 2)-K and Cu(111)-(2 × 2)-K systems. Advances in Quantum Chemistry. 2019;80:175-197. https://doi.org/10.1016/bs.aiq.2019.07.002

Author

Koroteev, Yu. M. ; Chulkov, E. V. / Electronic and crystal structure of the Pt(111)-(2 × 2)-K and Cu(111)-(2 × 2)-K systems. в: Advances in Quantum Chemistry. 2019 ; Том 80. стр. 175-197.

BibTeX

@article{d3382f69fcdd40b4bd28bba7fbc72b11,
title = "Electronic and crystal structure of the Pt(111)-(2 × 2)-K and Cu(111)-(2 × 2)-K systems",
abstract = "We present the density functional calculation results for K adsorption on the Pt(111) and Cu(111) surfaces in a (2 × 2) structure. The site preference, surface relaxation, and electron structure of these systems are analyzed. The hcp hollow position is found to be the most favorable for K adsorption on Pt(111). For the Cu(111)-(2 × 2)-K system we find that all the considered adsorption sites (hcp and fcc hollow, bridge, and top) lead to the energy difference within few meV. 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 the substrate surface and resonance states in the energy region above − 2 eV/−3 eV (Pt/Cu) and to the appearance of new 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 and Cu surfaces into the state localized at the K adlayer and (2) and shifts this state up by energy about 0.4 eV.",
keywords = "Density functional calculation, Potassium adsorption, Surface electronic structure, Surface relaxation",
author = "Koroteev, {Yu. M.} and Chulkov, {E. V.}",
year = "2019",
doi = "10.1016/bs.aiq.2019.07.002",
language = "English",
volume = "80",
pages = "175--197",
journal = "Advances in Quantum Chemistry",
issn = "0065-3276",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Electronic and crystal structure of the Pt(111)-(2 × 2)-K and Cu(111)-(2 × 2)-K systems

AU - Koroteev, Yu. M.

AU - Chulkov, E. V.

PY - 2019

Y1 - 2019

N2 - We present the density functional calculation results for K adsorption on the Pt(111) and Cu(111) surfaces in a (2 × 2) structure. The site preference, surface relaxation, and electron structure of these systems are analyzed. The hcp hollow position is found to be the most favorable for K adsorption on Pt(111). For the Cu(111)-(2 × 2)-K system we find that all the considered adsorption sites (hcp and fcc hollow, bridge, and top) lead to the energy difference within few meV. 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 the substrate surface and resonance states in the energy region above − 2 eV/−3 eV (Pt/Cu) and to the appearance of new 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 and Cu surfaces into the state localized at the K adlayer and (2) and shifts this state up by energy about 0.4 eV.

AB - We present the density functional calculation results for K adsorption on the Pt(111) and Cu(111) surfaces in a (2 × 2) structure. The site preference, surface relaxation, and electron structure of these systems are analyzed. The hcp hollow position is found to be the most favorable for K adsorption on Pt(111). For the Cu(111)-(2 × 2)-K system we find that all the considered adsorption sites (hcp and fcc hollow, bridge, and top) lead to the energy difference within few meV. 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 the substrate surface and resonance states in the energy region above − 2 eV/−3 eV (Pt/Cu) and to the appearance of new 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 and Cu surfaces into the state localized at the K adlayer and (2) and shifts this state up by energy about 0.4 eV.

KW - Density functional calculation

KW - Potassium adsorption

KW - Surface electronic structure

KW - Surface relaxation

UR - http://www.scopus.com/inward/record.url?scp=85075527563&partnerID=8YFLogxK

U2 - 10.1016/bs.aiq.2019.07.002

DO - 10.1016/bs.aiq.2019.07.002

M3 - Article

AN - SCOPUS:85075527563

VL - 80

SP - 175

EP - 197

JO - Advances in Quantum Chemistry

JF - Advances in Quantum Chemistry

SN - 0065-3276

ER -

ID: 49579496