Selenium adsorption at different coverages on Fe(1Â 0Â 0) and Fe(1Â 1Â 1): A DFT study

- Selenium is adsorbed in a distorted bridge on the (1 1 1) surface.
- In the case of (1 0 0) surface is adsorbed in a 4-fold hollow site.
- The magnetic moment decrease 50% on the Fe(1 0v0) surface after Se adsorption.
- Fe-Se bonds are formed at the expense of the metallic bond.
- Se-Se bonds are detected only in the (1 0 0) surface at 1 ML.