Structural and electronic characterization of Pb adsorption on clean and Cr or Ni doped Fe(1 0 0) surface: An ab-initio study

Simone Giusepponi,Francesco Buonocore,Barbara Ferrucci,Massimo Celino

Surface Science（2024）

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摘要

•Structural and electronic characterization of Pb/Fe adatom.•Structural and electronic characterization of Pb/Cr/Ni alloying.•Pb doping produce larger structural distortions than Cr/Ni alloying.•Ni doping can hinder the corrosion process due to Pb.

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关键词

Density Functional Theory DFT,Ab-Initio calculations,Ab-initio characterization,Electronic structure,Iron Fe(1 0 0) surface

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