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- W2080462126 abstract "Spin-polarized density functional theory calculations have been performed to characterize the hydrogen adsorption and diffusion on the Fe(111) surface at 2/3-, 1-, and 2-monolayer (ML) coverages. It is found that the most favored adsorption site for atomic hydrogen (H) is the top-shallow bridge site (tsb), followed by the quasi 4-fold site (qff) with the energy difference of about 0.1 eV, while the top site (t) is not competitive. Furthermore, the adsorbed atomic hydrogen (H) has a high mobility, as indicated by the small diffusion barriers. The local density of state (LDOS) analysis reveals that the Fe-H (tsb or qff) bond involves mainly the Fe 4s and 4p and H 1s orbitals with less contribution of the Fe 3d orbital, while the Fe 4s, 4p, and 3d orbitals all participate in the Fe-H (top) bond. In addition, the coverage effects on the adsorption configurations and adsorption energies are addressed." @default.
- W2080462126 created "2016-06-24" @default.
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- W2080462126 date "2005-07-01" @default.
- W2080462126 modified "2023-09-25" @default.
- W2080462126 title "Surface Structure and Energetics of Hydrogen Adsorption on the Fe(111) Surface" @default.
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- W2080462126 doi "https://doi.org/10.1021/jp051907s" @default.
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