Magnetic properties of bcc Iron surfaces and the influence of the chemical environment: electronic structure calculations

International audienceWe have investigated the magnetic properties of low-indexed iron surfaces and the influence of the chemical environment on these properties. We considered the (100), (110), (111), (211), and (310) surfaces, both, bare and with ligands adsorbed. The ligands were chosen according to possible chemical environments, being H, Cl, HCl, NH 3 , NH 4 Cl, or CH 3 COOH. We find an increased magnetization at all bare surfaces. Upon H adsorption the magnetization is generally reduced, but still above the bulk value. All other ligands and dissociated parts of them alter the magnetic properties of the surfaces only weakly. Our calculations do not indicate that ligands are responsible for experimental observations of Fe nanoparticles with average magnetizations below the bulk value