Nonicosahedral growth and magnetic behavior of rhodium clusters

Young-Cho Bae, Hiroki Osanai, Vijay Kumar, and Yoshiyuki Kawazoe
Phys. Rev. B 70, 195413 – Published 11 November 2004

Abstract

Ab initio pseudopotential calculations of the atomic structures and magnetic behavior of Rhn(n15) 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 13atoms 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.

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  • Received 1 June 2004

DOI:https://doi.org/10.1103/PhysRevB.70.195413

©2004 American Physical Society

Authors & Affiliations

Young-Cho Bae1, Hiroki Osanai1, Vijay Kumar2,3, and Yoshiyuki Kawazoe2

  • 1CODEC Co., Ltd., Kawasaki 215-0033, Japan
  • 2Institute for Materials Research, Tohoku University, Aoba-ku, Sendai 980-8577, Japan
  • 3Dr. Vijay Kumar Foundation, 45 Bazaar Street, K. K. Nagar (West), Chennai 600 078, India

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Issue

Vol. 70, Iss. 19 — 15 November 2004

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