Nonicosahedral growth and magnetic behavior of rhodium clusters

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

Research output: Contribution to journalArticlepeer-review

107 Citations (Scopus)


Ab initio pseudopotential calculations of the atomic structures and magnetic behavior of Rhn (n≤15) clusters using the generalized gradient approximation for the exchange-correlation energy, reveal new lowest energy structures that are noncompact and have no atom at the center upto n=13, leading to a nonicosahedral growth. An eight-atom cluster has cubic structure and is magic. Some clusters beyond 13 atoms also do not have close packed structures due to some covalent character in the bonding. The calculated magnetic moments are generally lower and in better agreement with experiments than obtained before. Further studies on Ru13 and Pd13 clusters show that the lowest energy isomers of these clusters are also nonicosahedral. These findings of the novel behavior of technologically important transition metal clusters provide new ground for a better understanding and design of new catalysts.

Original languageEnglish
Article number195413
Pages (from-to)1-7
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number19
Publication statusPublished - 2004 Nov


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