Calculation of equilibrium geometries and ionization energies of sodium clusters up to Na8
- 1 October 1979
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 71 (7) , 3042-3052
- https://doi.org/10.1063/1.438710
Abstract
Using a combination of two methods, a pseudopotential scheme and a density-functional approximation for the correlation energy, equilibrium geometries of clusters Nan up to n=8 have been studied. The structures of small sodium clusters do not show any resemblance to the metallic lattice. Experimental ionization energies can be reproduced with a maximum error of 3%; the alternancy in their dependence on n is described appropriately and is explained by means of structures composed of Na2 units.This publication has 22 references indexed in Scilit:
- On Metal‐Atom Clusters IV. Photoionization thresholds and multiphoton ionization spectra of alkali‐metal moleculesHelvetica Chimica Acta, 1978
- Muffin-tin orbitals and the total energy of atomic clustersPhysical Review B, 1977
- Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalismPhysical Review B, 1976
- The spin‐density‐functional formalism for quantum mechanical calculations: Test on diatomic molecules with an efficient numerical methodInternational Journal of Quantum Chemistry, 1976
- Model pseudopotential open-shell LCAO-MO-SCF calculations on alkali metal trimersMolecular Physics, 1975
- Calculated properties of copper(I) chloride and sodium clustersInorganic Chemistry, 1975
- A pseudo-hamiltonian model for small alkali metal clustersMolecular Physics, 1972
- Application of a Self-Consistent Scheme Including Exchange and Correlation Effects to AtomsPhysical Review B, 1966
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964