The Effect of Hydrogen Adsorption on the Magnetic Properties of a Surface Nanocluster of Iron

Abstract

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.

References in corpus (4)

• Magnetic structure of Fe, Mn, and Cr clusters supported on Cu(111)
• First principles calculation of spin-interactions and magnetic ground states of Cr trimers on Au(111)
• Changing the Magnetic Configurations of Nanoclusters Atom-by-Atom
• Reversible enhancement of the magnetism of ultrathin Co films by H adsorption

Cited by in corpus (1)

• Calculations of magnetic states and minimum energy paths of transitions using a noncollinear extension of the Alexander-Anderson model and a magnetic force theorem