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

Pavel F. Bessarab*, Valery M. Uzdin, Hannes Jónsson

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

11 Sitaatiot (Scopus)

Abstrakti

The effect of hydrogen adsorption on the magnetic properties of an Fe 3 cluster immersed in a Cu(111) surface has been calculated using density 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 0.3 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, 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.

AlkuperäiskieliEnglanti
Artikkeli214407
JulkaisuPhysical Review B
Vuosikerta88
Numero21
DOI - pysyväislinkit
TilaJulkaistu - 10 jouluk. 2013
OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

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