抄録
Within density functional theory, the geometrical properties and the hyperfine structure of 7-atom clusters, 7Li7, 23Na7, 39K7, 63Cu7 and 107Ag7 are investigated using the so-called all-electron mixed basis method. The calculations reveal that all the clusters have a pentagonal bipyramidal geometry with a D5h symmetry in which an unpaired electron occupies an a2′′ state. It turns out that, the unpaired electron in all the clusters is mostly distributed on the axial sites with a minor contributions at the pentagonal ring sites. The calculated spin distributions and the isotropic hyperfine parameters are in excellent agreement with the corresponding experimental data.
