The first-principles calculations of the electronic structure of the surfaces of pure metals and layers adsorbed on their surfaces

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Abstract

The achievements of electron theory in investigation of the electronic and atomic properties of metal surfaces are reviewed for simple metals. The local density functional approach is used to describe the electron-electron interaction. The results of first-principles calculations of true surface and resonance surface states, charge density distributions, work function, surface layer geometry and surface phonon frequencies are given. The influence of adsorbed layers on the surface electronic characteristics is investigated. The prospects of this method for studying metal surfaces in electric fields as well as for studying the metal-electrolyte interface are outlined.

Original languageEnglish
Pages (from-to)19-27
Number of pages9
JournalElectrochimica Acta
Volume34
Issue number1
DOIs
Publication statusPublished - 1989
Externally publishedYes

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Electronic structure
Metals
Electron-electron interactions
Surface states
Charge density
Electrolytes
Electric fields
Geometry
Electrons

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Analytical Chemistry
  • Electrochemistry

Cite this

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abstract = "The achievements of electron theory in investigation of the electronic and atomic properties of metal surfaces are reviewed for simple metals. The local density functional approach is used to describe the electron-electron interaction. The results of first-principles calculations of true surface and resonance surface states, charge density distributions, work function, surface layer geometry and surface phonon frequencies are given. The influence of adsorbed layers on the surface electronic characteristics is investigated. The prospects of this method for studying metal surfaces in electric fields as well as for studying the metal-electrolyte interface are outlined.",
author = "Chulkov, {E. V.} and Silkin, {Vyacheslav Mikhaylovich} and Lipnitskii, {A. G.} and Panin, {Victor Evgenievich}",
year = "1989",
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language = "English",
volume = "34",
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T1 - The first-principles calculations of the electronic structure of the surfaces of pure metals and layers adsorbed on their surfaces

AU - Chulkov, E. V.

AU - Silkin, Vyacheslav Mikhaylovich

AU - Lipnitskii, A. G.

AU - Panin, Victor Evgenievich

PY - 1989

Y1 - 1989

N2 - The achievements of electron theory in investigation of the electronic and atomic properties of metal surfaces are reviewed for simple metals. The local density functional approach is used to describe the electron-electron interaction. The results of first-principles calculations of true surface and resonance surface states, charge density distributions, work function, surface layer geometry and surface phonon frequencies are given. The influence of adsorbed layers on the surface electronic characteristics is investigated. The prospects of this method for studying metal surfaces in electric fields as well as for studying the metal-electrolyte interface are outlined.

AB - The achievements of electron theory in investigation of the electronic and atomic properties of metal surfaces are reviewed for simple metals. The local density functional approach is used to describe the electron-electron interaction. The results of first-principles calculations of true surface and resonance surface states, charge density distributions, work function, surface layer geometry and surface phonon frequencies are given. The influence of adsorbed layers on the surface electronic characteristics is investigated. The prospects of this method for studying metal surfaces in electric fields as well as for studying the metal-electrolyte interface are outlined.

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U2 - 10.1016/0013-4686(89)80004-0

DO - 10.1016/0013-4686(89)80004-0

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SP - 19

EP - 27

JO - Electrochimica Acta

JF - Electrochimica Acta

SN - 0013-4686

IS - 1

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