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We have studied the structure and properties of potassium clusters containingeven number of atoms ranging from 2 to 20 at the ab initio level. The geometryoptimization calculations are performed using all-electron density functionaltheory with gradient corrected exchange-correlation functional. Using theseoptimized geometries we investigate the evolution of binding energy, ionizationpotential, and static polarizability with the increasing size of the clusters.The polarizabilities are calculated by employing Moller-Plesset perturbationtheory and time dependent density functional theory. The polarizabilities ofdimer and tetramer are also calculated by employing large basis set coupledcluster theory with single and double excitations and perturbative tripleexcitations. The time dependent density functional theory calculations ofpolarizabilities are carried out with two different exchange-correlationpotentials: (i) an asymptotically correct model potential and (ii) within thelocal density approximation. A systematic comparison with the other availabletheoretical and experimental data for various properties of small potassiumclusters mentioned above has been performed. These comparisons reveal that boththe binding energy and the ionization potential obtained with gradientcorrected potential match quite well with the already published data.Similarly, the polarizabilities obtained with Moller-Plesset perturbationtheory and with model potential are quite close to each other and also close toexperimental data.

Ab initio studies of structures and properties of small potassium clusters