Study of the Structural and Electronic Properties of RhN and RuN Clusters (N < 20) within the Density Functional Theory

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