Magnetic doping of a thiolated-gold superatom: First-principles density functional theory calculations

De En Jiang, Robert L. Whetten

Research output: Contribution to journalArticlepeer-review

65 Scopus citations

Abstract

The Au25 (SR) 18 - cluster is a new member in the superatom family which features a centered icosahedral shell (Au13) protected by six RS (AuSR) 2 motifs (RS- being an alkylthiolate group). Here we show that this superatom can be magnetically doped by replacing the center Au atom with Cr, Mn, or Fe. We find that Cr- and Mn-doped clusters have an optimized magnetic moment of 5 Bohr magnetons while the Fe-doped cluster has an optimized magnetic moment of 3 Bohr magnetons. Although the dopant atom's local magnetic moment makes a major contribution to the total moment, the icosahedral Au12 shell is also found to be significantly magnetized. Our work here provides a scenario of magnetic doping of a metal-cluster superatom which is protected by ligands and made by wet chemistry.

Original languageEnglish (US)
Article number115402
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume80
Issue number11
DOIs
StatePublished - Sep 2 2009
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Fingerprint

Dive into the research topics of 'Magnetic doping of a thiolated-gold superatom: First-principles density functional theory calculations'. Together they form a unique fingerprint.

Cite this