Computational Materials Science Center: PUBLICATIONS

Magnetic and Electronic Properties of Rhodium Clusters

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

Institute for Computational Sciences and Informatics
George Mason University, Fairfax, VA 22030
* Complex Systems Theory Branch, Naval Research Laboratory, Washington D. C. 20375-5320.

Density functional theory with local (LDA) and non-local (GGA) approaches was used in the calculation of the binding energy, geometry optimization, vibrational fequencies, and magnetic properties of Rh_N clusters (N < 6). These calculations are very sensitive to the size of the basis set employed. Two basis sets containing 18 and 23 primitive Gaussian functions were used yielding the most accurate energies calculated up to now. The ground state of Rh_2 is comfirmed to be a quintuplet, trigonal Rh_3 is a sextuplet, and Rh_4 in its tetrahedral configuration is a singlet. Several excited states were calculated as well. It is found that LDA overestimates the binding energy, GGA corrects this deficency but predicts longer bond lengths.

Phys. Rev. A 58, 2196 (1998)
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