Ab-Initio Study of Hyperfine Structure of M₇ (M=Li, Na, K, Cu and Ag) Clusters, Using All-Electron Mixed-Basis Method

Abstract

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 D_5h 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.