Structural, Relative Stable, and Electronic Properties of PbnSnn (n = 2–12) Clusters were Investigated Using Density Functional Theory

摘要: The structural, relative stable and electronic properties of PbnSnn (n = 2–12) alloy clusters were systematically studied using density functional theory. isomers generated determined by ab initio molecular dynamics. By comparing the calculated parameters Pb2 dimer Sn2 dimers with from experiments, our calculations are reasonable. With lowest-energy structures for clusters, the average binding energies, fragmentation second- order energy differences, vertical ionization potentials, electron affinities, HOMO–LUMO gaps, states analyzed. results indicate that Sn atoms have a tendency to bond together, energies tend be up n = 8, Pb8Sn8 cluster is good candidate calculate interaction parameter in Wilson equation, become less chemical show an insulator-to-metallic transition, 3, 6, 8 11 magic numbers charges always transfer Pb except Pb10Sn10 cluster, becoming continuous shifting toward negative increasing size n.