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Size Dependence of Structural and Magnetic Properties of Rhn(n=2~20) Clusters
CHEN Jin-chun
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2005, 22 (5):
437-443.
The ground-state geometries of Rhn(n=2~20) clusters are calculated with a TB many-body potential in the Genetic Algorithm(GA). Based on the optimized geometries, we calculate the average bond length(R), average coordination number(CN), average binding energy Eb per atom. The average magnetic moment per atom μn and the average total density of states(DOS) of Rhn(n=15,17,18,19) clusters are calculated in a self-consistent tight-binding model considering 4 d, 5 s, 5 p valence electrons with both global and local neutrality. Our result reveals relations between structure and electronic and magnetic properties of small Rh clusters.
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