Self-consistent first-principles calculations based on the molecular-orbital theory and the Korringa-Kohn-Rostoker Green’s-function method have been used to demonstrate that the magnetism of Rh clusters can be altered by either modifying their structure or depositing them on a suitable substrate. This ability to alter the magnetic properties of clusters can also have significant effect on their chemical reactivity, thus linking the field of magnetism and catalysis of atomically engineered materials.

• Received 31 March 1997

DOI:https://doi.org/10.1103/PhysRevB.56.8849