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Volumn 78, Issue 3, 2008, Pages

Atomic oxygen adsorption and incipient oxidation of the Pb(111) surface: A density-functional theory study

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EID: 47349090059     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.035421     Document Type: Article
Times cited : (27)

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    • To test the Pb5d electron effect, the O/Pb(111) system has been calculated by treating Pb5d electrons as valence electrons at a 0.25 ML coverage. The Pb5d states are found to be localized in the deep energy levels ranging from about -17 eV to -16 eV, with a weak hybridization with O2s states. The calculated physical properties including the binding energy, work functuion, and interlayer relaxations show that the consideration of Pb5d electrons (as valence electrons) does not change the preferred adsorption site for on-surface and subsurface adsorption. The binding energy has a very little increase of about 0.1 eV in quantity due to the consideration of Pb5d electrons. But the work function, the Pb-O bonding length, and the interlayer relaxations are found to be quite similar to the results without considering the Pb5d electrons.
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