title: Magnetic properties of bcc Iron surfaces and the influence of the chemical environment: electronic structure calculations.
abstract: We have investigated the magnetic properties of low-indexed iron surfaces and the influence of the chemical environment on these properties. We have considered the (1 0 0), (1 1 0), (1 1 1), (2 1 1) and (3 1 0) surfaces, both, bare and with the presence of adsorbates. These were chosen to mimic realistic chemical synthesis environments, being H, Cl, HCl, NH3, NH4Cl, or CH3COOH. We have found 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 their dissociated parts 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.
authors.affiliation: Université de Toulouse, INSA, UPS, CNRS; LPCNO, 135 Avenue de Rangueil, 31077 Toulouse, France.
authors.forename: Guntram
authors.initials: G
authors.lastname: Fischer
authors.forename: Iann C
authors.initials: IC
authors.lastname: Gerber