TY - JOUR

T1 - Structure and properties of small sodium clusters

AU - Solov'yov, Ilia

AU - Solov'yov, Andrey V.

AU - Greiner, Walter

PY - 2002

Y1 - 2002

N2 - We have investigated the structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation, density functional theory, and perturbation theory and compared the results of our calculations with the available experimental data and the results of other theoretical work. We have systematically calculated the optimized geometries of neutral and singly charged sodium clusters having up to 20 atoms, their multipole moments (dipole and quadrupole), static polarizabilities, binding energies per atom, ionization potentials, and frequencies of normal vibration modes. Our calculations demonstrate the important role of many-electron correlations in the formation of the electronic and ionic structure of small metal clusters and form a good basis for further detailed study of their dynamic properties, as well as the structure and properties of other atomic cluster systems.

AB - We have investigated the structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation, density functional theory, and perturbation theory and compared the results of our calculations with the available experimental data and the results of other theoretical work. We have systematically calculated the optimized geometries of neutral and singly charged sodium clusters having up to 20 atoms, their multipole moments (dipole and quadrupole), static polarizabilities, binding energies per atom, ionization potentials, and frequencies of normal vibration modes. Our calculations demonstrate the important role of many-electron correlations in the formation of the electronic and ionic structure of small metal clusters and form a good basis for further detailed study of their dynamic properties, as well as the structure and properties of other atomic cluster systems.

M3 - Journal article

VL - 65

SP - 053203-(1-19)

JO - Physical Review A (Atomic, Molecular and Optical Physics)

JF - Physical Review A (Atomic, Molecular and Optical Physics)

SN - 2469-9926

ER -