Hydrogen interaction on rhodium clusters

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

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Magnetism in clusters having upto 15 atoms of non-magnetic element, Rh is studied using the ab initio ultrasoft pseudopotential method and generalized gradient approximation for the exchangecorrelation energy. The lowest energy structures are found to have no atom at the center upto n= 13 and have low symmetries. The well known icosahedral structure for 13 atoms does not have the lowest energy. A transition to more compact structures with an atom at the center occurs beyond 13 atoms. The calculated magnetic moments are in better agreement with experiments than obtained before. An H atom on these clusters favors a bridge side and generally reduces the magnetic moment.

Original languageEnglish
Pages (from-to)2587-2589
Number of pages3
JournalMaterials Transactions
Volume45
Issue number8
DOIs
Publication statusPublished - 2004 Aug

Keywords

  • Atomic structure
  • First principles calculations
  • Hydrogen interaction
  • Magnetic behavior
  • Nano-clusters

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Fingerprint Dive into the research topics of 'Hydrogen interaction on rhodium clusters'. Together they form a unique fingerprint.

  • Cite this

    Bae, Y. C., Osanai, H., Kumar, V., & Kawazoe, Y. (2004). Hydrogen interaction on rhodium clusters. Materials Transactions, 45(8), 2587-2589. https://doi.org/10.2320/matertrans.45.2587