Ab initio studies of structures and properties of small potassium clusters

TL;DR

This study uses ab initio methods to analyze the structures, binding energies, ionization potentials, and polarizabilities of small potassium clusters from 2 to 20 atoms, comparing results with experimental data.

Contribution

It provides a comprehensive ab initio analysis of potassium clusters, including geometry, electronic properties, and polarizabilities, with systematic comparison to existing data.

Findings

Binding energies and ionization potentials match well with experimental data.

Polarizabilities calculated by different methods are consistent and close to experiments.

Systematic study of properties across cluster sizes from 2 to 20 atoms.

Abstract

We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional theory with gradient corrected exchange-correlation functional. Using these optimized geometries we investigate the evolution of binding energy, ionization potential, and static polarizability with the increasing size of the clusters. The polarizabilities are calculated by employing Moller-Plesset perturbation theory and time dependent density functional theory. The polarizabilities of dimer and tetramer are also calculated by employing large basis set coupled cluster theory with single and double excitations and perturbative triple excitations. The time dependent density functional theory calculations of polarizabilities are carried out with two different exchange-correlation potentials: (i) an asymptotically correct model potential and (ii) within the local density approximation. A systematic comparison with the other available theoretical and experimental data for various properties of small potassium clusters mentioned above has been performed. These comparisons reveal that both the binding energy and the ionization potential obtained with gradient corrected potential match quite well with the already published data. Similarly, the polarizabilities obtained with Moller-Plesset perturbation theory and with model potential are quite close to each other and also close to experimental data.