Study of the structural and electronic properties of RhN and RuN clusters (N

Using the density-functional theory (DFT) with the generalized gradient approximation to exchange and correlation, we compute the geometries, electronic structure, and related properties of free-standing rhodium and ruthenium atomic clusters with sizes below 20 atoms. We explore different structural and spin isomers per size, for which we determine the interatomic distances, binding energy, magnetic moment, HOMO-LUMO gap, and electric dipole moment. For many sizes, different implementations of DFT predict different properties for the lowest-energy isomers, thus illustrating the complex nature of these 4d transition metal elements at the nanoscale. We discuss our results for rhodium clusters in the context of recent electric deflection measurements. © 2009 American Chemical Society.

Atomic clusters; Complex nature; Electric deflection; Exchange and correlation; Generalized gradient approximations; HOMO-LUMO gaps; Inter-atomic distances; Lowest-energy isomers; Nano scale; Rhodium cluster; Transition metal elements; Binding energy; Electric dipole moments; Electronic properties; Electronic structure; Isomers; Magnetic moments; Probability density function; Rhodium; Ruthenium; Transition metals; Wave functions; Density functional theory

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