Details

Autor(en) / Beteiligte

• Tan, Xiaochao
• Zhou, Jicheng
• Peng, Yinqiao

Titel

First-principles study of oxygen adsorption on Fe(110) surface

Ist Teil von

• Applied surface science, 2012-09, Vol.258 (22), p.8484-8491

Ort / Verlag

Amsterdam: Elsevier B.V

Erscheinungsjahr

2012

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• ► We model three O adsorption superstructures on Fe(110) surface. ► The atomic geometry and electronic properties have been calculated. ► Oxygen adsorption induces the surface spin density to be positive at Fermi level, unlike the clean Fe(110) surface. ► The surface Fe–O magnetic interaction causes the adsorbate O spin splitting. ► The adsorbate O exchange splitting band calculations need improve. We investigate three superstructures c(2×2), c(3×1) and c(1×1) of oxygen atom adsorption on Fe(110) surface by using first-principles density functional theory. The former two superstructures have been found by experiments at low oxygen exposures. The oxygen adsorption results in some electron transfer from surface Fe atom to O atom due to the strong electronegativity of oxygen atom, which also causes a positive work function change. For all three superstructures, the calculated surface spin density at Fermi level is positive, unlike that on a clean Fe(110) surface. The adsorbate–substrate hybridization is mainly from the interaction between O 2p and Fe 3d orbitals, and O 2p state exhibits obvious exchange spin–split induced by the Fe–O magnetic interaction. The adsorbate O 2p bands of c(2×2) and c(3×1) superstructures exhibit a weaker dispersion, whereas those bands of c(1×1) structure show larger dispersion due to the O–O interaction. Through the band structure calculation, we also calculate the exchange splitting energy of O 2px orbital for c(3×1) structure in k space and compare them with experimental results.