Ab-initio study of hyperfine structure of M₇ (M = Li, Na, K, Cu and Ag) clusters, using all-electron mixed-basis method

Within density functional theory, the geometrical properties and the hyperfine structure of 7-atom clusters, ⁷Li, ²³Na ₇, 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 D_5h, symmetry in which an unpaired electron occupies an a″₂″ 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.