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  Electronic structure of the c(2x2)O/Cu(001) system

Stolbov, S., Kara, A., & Rahman, T. S. (2002). Electronic structure of the c(2x2)O/Cu(001) system. Physical Review B, 66(24), 245405-1-245405-8. doi:10.1103/PhysRevB.66.245405.

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PhysRevB.66.245405.pdf (Verlagsversion), 114KB
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2002
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 Urheber:
Stolbov, Sergey, Autor
Kara, Abdelkader1, Autor
Rahman, Talat S.2, Autor           
Affiliations:
1Max Planck Society, ou_persistent13              
2Physical Chemistry, Fritz Haber Institute, Max Planck Society, ou_634546              

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Schlagwörter: GREEN-FUNCTION METHOD, INDUCED RECONSTRUCTION, CU(100) SURFACE, C(2X2) OXYGEN, ATOMIC OXYGEN, CU(001), COPPER, C(2X2)O/NI(100), DIFFRACTION, NI(001)
 Zusammenfassung: The locally self-consistent real-space multiple-scattering technique has been applied to calculate the electronic structure and chemical binding for the c(2x2) O overlayer on Cu(001), for a set of values of d(O-Cu1), the height of O above the fourfold hollow sites, as proposed from experiment. The O-Cu bond is found to have a mixed ionic-covalent character in all cases. However, the electron charge transfer from the metal surface to O depends strongly on d(O-Cu1) and is traced to the strength of the long-range Coulomb interaction. A competition between the hybridization of Cu-d(xz) states with O-p(x)/p(y) states and that of Cu-d(x 2-y 2) states with O-p(z) states, is shown to control the modification of the electronic structure as O atoms approach the Cu(001) surface. Further, the O valence electronic charge density is found to be anisotropic and nonmonotonically dependent on d(O-Cu1). We compare the electronic structure of the c(2x2) O overlayer on Cu(001) and Ni(001), to draw conclusions about their relative stability.

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Sprache(n): eng - English
 Datum: 2002-12-15
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: eDoc: 8780
DOI: 10.1103/PhysRevB.66.245405
 Art des Abschluß: -

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Titel: Physical Review B
  Andere : Phys. Rev. B
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Woodbury, NY : American Physical Society
Seiten: - Band / Heft: 66 (24) Artikelnummer: - Start- / Endseite: 245405-1 - 245405-8 Identifikator: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008