Cubic magic clusters of rhodium stabilized with eight-center bonding: Magnetism and growth

Young Cho Bae, Vijay Kumar, Hiroki Osanai, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

73 Citations (Scopus)

Abstract

Ab initio calculations on Rhn(n=8-64) clusters surprisingly show simple cubic structures to be most favorable up to n∼27. These are stabilized by eight center bonding and lie significantly lower in energy than the icosahedral isomers found in previous studies. With increasing size cuboctahedral, decahedral, and icosahedral isomers become preferred, showing a reversal of the growth behavior compared with the well-known icosahedral→decahedral→ cuboctahedral transitions. The low-coordination cubic structures have lower magnetic moments than the dense packed icosahedral isomers and which agree closely with experiments. Our results resolve a long standing discrepancy between theory and experiments and provide a new direction in the understanding of the properties of transition metal clusters.

Original languageEnglish
Article number125427
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume72
Issue number12
DOIs
Publication statusPublished - 2005 Sep 15

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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