Computer Design of Materials: PUBLICATIONS

Many-Body Potential and Structure for Rhodium Clusters

C-H. Chien, Mark Pederson*, and E. Blaisten-Barojas

School of Computational Sciences, George Mason University, Fairfax, VA 22030
* Center for Computational Materials Science, Naval Research Laboratory, Washington D. C.

The many-body potential for ferromagnetic and paramagnetic rhodium clusters proposed in this work has 11 parameters (14 for the paramagnetic case) that are fitted on the energy surface of Rh_2 through Rh_6 clusters calculated from first-principles within the generalized radient approximation (GGA) of density functional theory. Under this potential the most stable ferromagnetic and paramagnetic cluster structures are generated up to Rh_{58}. Additionally, the growth under several symmetries is pursued up to N=400. The fcc growth path is the most stable at that cluster size regime. An effective measure of the cluster stiffness is calculated as a function of cluster size displaying a monotone increase towards the bulk value. The melting temperature is about constant up to clusters with 45 atoms, presenting a sharp increase towards the bulk value at larger sizes.

J. Chem. Phys. 112, 2301 (2000)
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