Abstract
Using the density functional theory (DFT) at meta-generalized gradient approximation (meta-GGA) exchange-correlation TPSSTPSS functional with LANL2DZ pseudopotential, the variations of the geometric structures, stabilities and electronic properties with the changes of n and m of PtnRhm (n + m ≤ 6) clusters are systematically investigated. Clusters with higher nuclearity favor three dimensional structure while clusters with low nuclearity (n + m < 4) and Pt6 cluster favor planar two dimensional configuration. The results for various properties including average binding energies per atom, the second-order difference of energies, HOMO-LUMO gap, vertical ionization potentials, vertical electron affinities, and chemical hardness are evaluated as a function of size of the system. It is found that Pt3Rh2 and Pt5Rh clusters possess stronger stability. Furthermore, Sutton-Chen potential is applied to study the stable structures of 38- and 55-atom Pt-Rh clusters by using adaptive immune optimization algorithm. Structural characteristic and relative stability are discussed.
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