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Theoretical Study on Structure and Stability of PtIr_n~(0,±)(n=1～5) Clusters

Xiurong Zhang

Abstract

Possible geometrical configurations of PtIrn0,±(n=1~5) clusters are optimized with density functional theory(b3lyp) at lanl2dz level.For ground state structures of PtIrn0,±(n=1~5) clusters,stability is calculated and analyzed.It shows that there are many isomerides in PtIrn0,±(n=1~5) clusters.Clusters with less atoms are two-dimensional graphic structures,while clusters with more atoms are three-dimensional graphic structures.With increase of atoms,thermodynamics stability of clusters is better.And stability of PtIr+ 3cluster is the best.Compared with pure iridium clusters,it is easier for PtIrn(n=1~5) clusters to get an electron,Nonmetallicity of PtIrn(n=1~5) clusters is stronger.iridium atoms play a dominant action in stability of PtIrn0,±(n=1~5) clusters.

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Key concepts: Iridium, Stability (learning theory), Density functional theory, Materials science, Atomic physics, Cluster (spacecraft), Chemical physics, Crystallography