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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… Click to show full abstract
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
Journal Title: Chemical Physics
Year Published: 2020
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