Atomic structures and magnetic behavior of small ruthenium clusters

Abstract

Magnetism in clusters having upto 14 atoms of non-magnetic element, Ru is studied using the ab initio ultrasoft pseudopotential plane wave method and generalized gradient approximation for the exchange-correlation energy. The lowest energy structures are found to have no atom at the center upto n = 14. The well known icosahedral structure for 13 atoms does not have the lowest energy. The calculated magnetic moments are in better agreement with experiments and tend to vanish faster as compared to Rh with an increase in size. © 2005 The Japan Institute of Metals.