Effect of hydrogen adsorption on the magnetic properties of a surface nanocluster of iron

The effect of hydrogen adsorption on the magnetic properties of an Fe$_3$ cluster immersed in a Cu(111) surface has been calculated using densifty functional theory and the results used to parametrize an Alexander-Anderson model which takes into account the interaction of d-electrons with itinerant electrons. A number of adatom configurations containing one to seven H-atoms were analyzed. The sequential addition of hydrogen atoms is found to monotonically reduce the total magnetic moment of the cluster with the effect being strongest when the H-atoms sit at low coordinated sites. Decomposition of the charge density indicates a transfer of 0.4 electrons to each of the H-atoms from both the Fe-atoms and from the copper substrate, irrespective of adsorption site and coverage. The magnetic moment of only the nearest neighbor Fe-atoms is reduced and mainly due to increased population of minority spin d-states. This can be modeled by increased indirect coupling of d-states via the conduction s-band in the Alexander-Anderson model.

• Publication year

  2013

• Venue

  Physical Review B

• Publication date

  2013-06-25

• Fields of study

  Physics

• Identifiers
  DOI 10.1103/PhysRevB.88.214407arXiv 1306.5999
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Czech

  1997cited by this paper
• Atoms in molecules : a quantum theory

  1990cited by this paper

• Impact of hydrogen incorporation on electronic and magnetic structure of X2CrNi18-9 stainless steel

  2026cites this paper
• A Perspective on Modelling Metallic Magnetic Nanoparticles in Biomedicine: From Monometals to Nanoalloys and Ligand-Protected Particles

  2021cites this paper
• Effect of H adsorption on the magnetic properties of an Fe island on a W(110) surface

  2019cites this paper
• High chemisorption abilities of hydrogen and oxygen on ultrasmall iron clusters: A first-principles study

  2018cites this paper
• Magnetocrystalline effects on the subsurface hydrogen diffusion in γ-Fe(0 0 1)

  2018cites this paper
• Inducing skyrmions in ultrathin Fe films by hydrogen exposure

  2017cites this paper
• Magnetic effects of interstitial hydrogen in nickel

  2017cites this paper
• Density functional theory study of the adsorption of hydrogen atoms on Cu2X (X = 3d) clusters

  2016cites this paper
• Investigation of optical path functional for high and low ionospheric radio rays

  2016cites this paper
• Method of Transverse Displacements Formulation for Calculating the HF Radio Wave Propagation Paths. Statement of the Problem and Preliminary Results

  2016cites this paper
• The effect of point defects on diffusion pathway within α-Fe

  2015cites this paper
• Low temperature hydrogenation of iron nanoparticles on graphene

  2014cites this paper