Ab-initio calculation of the electronic structure and energetics of the unreconstructed Au(001) surface

R. Eibler, H. Erschbaumer, C. Temnitschka, R. Podloucky, Arthur J Freeman

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The electronic structure, surface and relaxation energies, and the electric field gradient for the unreconstructed Au(001) surface were calculated by means of the ab-initio all-electron full-potential linearized augmented plane wave slab method. The valence states were calculated within the standard semi-relativistic approach whereas the core states are treated in a fully relativistic way. The Au(001) surface was modelled by free slabs of 5, 7, and 9 layers. From the 9-layer calculation a work function of 5.39 eV was obtained. For the surface energy a value of 1.30 J/m2 for the unrelaxed geometry was derived from the total energies of the 7- and the 9-layer slabs. From total energy minimization of the 7-layer slab, a negative, inward relaxation of -2.6% and a relaxation energy of 14.3 × 10-3 J/m2 were derived. To discuss a mechanism of reconstruction, particular surface states were analyzed in detail in terms of the band structure, layer-dependent density of states and the charge density distribution. Differences of surface and central-layer charge densities show a gain of charge in z-direction localised below and also, to a smaller extent, above the surface atoms. We find a very small gain of delocalised charge in the surface plane between the nearest neighbour positions at the expense of more localised s-d hybridised states. The electric field gradient component Φzz was obtained in a two energy window calculation for which the Au5p states were also treated as band states. The resulting Φzz values are -16.50 × 1017 V/cm2 surface layer, and -3.3 × 1017 V/cm2 for the subsurface layer.

Original languageEnglish
Pages (from-to)398-414
Number of pages17
JournalSurface Science
Volume280
Issue number3
DOIs
Publication statusPublished - Jan 10 1993

Fingerprint

Electronic structure
electronic structure
slabs
Charge density
surface energy
energy
Electric fields
gradients
electric fields
Surface states
Interfacial energy
Band structure
density distribution
surface layers
plane waves
valence
Atoms
optimization
Geometry
Electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Ab-initio calculation of the electronic structure and energetics of the unreconstructed Au(001) surface. / Eibler, R.; Erschbaumer, H.; Temnitschka, C.; Podloucky, R.; Freeman, Arthur J.

In: Surface Science, Vol. 280, No. 3, 10.01.1993, p. 398-414.

Research output: Contribution to journalArticle

Eibler, R. ; Erschbaumer, H. ; Temnitschka, C. ; Podloucky, R. ; Freeman, Arthur J. / Ab-initio calculation of the electronic structure and energetics of the unreconstructed Au(001) surface. In: Surface Science. 1993 ; Vol. 280, No. 3. pp. 398-414.
@article{353dedf3fe60477eb0fadc3424395b16,
title = "Ab-initio calculation of the electronic structure and energetics of the unreconstructed Au(001) surface",
abstract = "The electronic structure, surface and relaxation energies, and the electric field gradient for the unreconstructed Au(001) surface were calculated by means of the ab-initio all-electron full-potential linearized augmented plane wave slab method. The valence states were calculated within the standard semi-relativistic approach whereas the core states are treated in a fully relativistic way. The Au(001) surface was modelled by free slabs of 5, 7, and 9 layers. From the 9-layer calculation a work function of 5.39 eV was obtained. For the surface energy a value of 1.30 J/m2 for the unrelaxed geometry was derived from the total energies of the 7- and the 9-layer slabs. From total energy minimization of the 7-layer slab, a negative, inward relaxation of -2.6{\%} and a relaxation energy of 14.3 × 10-3 J/m2 were derived. To discuss a mechanism of reconstruction, particular surface states were analyzed in detail in terms of the band structure, layer-dependent density of states and the charge density distribution. Differences of surface and central-layer charge densities show a gain of charge in z-direction localised below and also, to a smaller extent, above the surface atoms. We find a very small gain of delocalised charge in the surface plane between the nearest neighbour positions at the expense of more localised s-d hybridised states. The electric field gradient component Φzz was obtained in a two energy window calculation for which the Au5p states were also treated as band states. The resulting Φzz values are -16.50 × 1017 V/cm2 surface layer, and -3.3 × 1017 V/cm2 for the subsurface layer.",
author = "R. Eibler and H. Erschbaumer and C. Temnitschka and R. Podloucky and Freeman, {Arthur J}",
year = "1993",
month = "1",
day = "10",
doi = "10.1016/0039-6028(93)90693-E",
language = "English",
volume = "280",
pages = "398--414",
journal = "Surface Science",
issn = "0039-6028",
publisher = "Elsevier",
number = "3",

}

TY - JOUR

T1 - Ab-initio calculation of the electronic structure and energetics of the unreconstructed Au(001) surface

AU - Eibler, R.

AU - Erschbaumer, H.

AU - Temnitschka, C.

AU - Podloucky, R.

AU - Freeman, Arthur J

PY - 1993/1/10

Y1 - 1993/1/10

N2 - The electronic structure, surface and relaxation energies, and the electric field gradient for the unreconstructed Au(001) surface were calculated by means of the ab-initio all-electron full-potential linearized augmented plane wave slab method. The valence states were calculated within the standard semi-relativistic approach whereas the core states are treated in a fully relativistic way. The Au(001) surface was modelled by free slabs of 5, 7, and 9 layers. From the 9-layer calculation a work function of 5.39 eV was obtained. For the surface energy a value of 1.30 J/m2 for the unrelaxed geometry was derived from the total energies of the 7- and the 9-layer slabs. From total energy minimization of the 7-layer slab, a negative, inward relaxation of -2.6% and a relaxation energy of 14.3 × 10-3 J/m2 were derived. To discuss a mechanism of reconstruction, particular surface states were analyzed in detail in terms of the band structure, layer-dependent density of states and the charge density distribution. Differences of surface and central-layer charge densities show a gain of charge in z-direction localised below and also, to a smaller extent, above the surface atoms. We find a very small gain of delocalised charge in the surface plane between the nearest neighbour positions at the expense of more localised s-d hybridised states. The electric field gradient component Φzz was obtained in a two energy window calculation for which the Au5p states were also treated as band states. The resulting Φzz values are -16.50 × 1017 V/cm2 surface layer, and -3.3 × 1017 V/cm2 for the subsurface layer.

AB - The electronic structure, surface and relaxation energies, and the electric field gradient for the unreconstructed Au(001) surface were calculated by means of the ab-initio all-electron full-potential linearized augmented plane wave slab method. The valence states were calculated within the standard semi-relativistic approach whereas the core states are treated in a fully relativistic way. The Au(001) surface was modelled by free slabs of 5, 7, and 9 layers. From the 9-layer calculation a work function of 5.39 eV was obtained. For the surface energy a value of 1.30 J/m2 for the unrelaxed geometry was derived from the total energies of the 7- and the 9-layer slabs. From total energy minimization of the 7-layer slab, a negative, inward relaxation of -2.6% and a relaxation energy of 14.3 × 10-3 J/m2 were derived. To discuss a mechanism of reconstruction, particular surface states were analyzed in detail in terms of the band structure, layer-dependent density of states and the charge density distribution. Differences of surface and central-layer charge densities show a gain of charge in z-direction localised below and also, to a smaller extent, above the surface atoms. We find a very small gain of delocalised charge in the surface plane between the nearest neighbour positions at the expense of more localised s-d hybridised states. The electric field gradient component Φzz was obtained in a two energy window calculation for which the Au5p states were also treated as band states. The resulting Φzz values are -16.50 × 1017 V/cm2 surface layer, and -3.3 × 1017 V/cm2 for the subsurface layer.

UR - http://www.scopus.com/inward/record.url?scp=0027148794&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0027148794&partnerID=8YFLogxK

U2 - 10.1016/0039-6028(93)90693-E

DO - 10.1016/0039-6028(93)90693-E

M3 - Article

AN - SCOPUS:0027148794

VL - 280

SP - 398

EP - 414

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 3

ER -