Structural and energetic properties of sodium clusters
Physical and Theoretical Chemistry, University of Saarland, 66123 Saarbrücken, Germany
Corresponding authors: a firstname.lastname@example.org - b email@example.com - c firstname.lastname@example.org - d email@example.com
Revised: 15 October 2006
Published online: 24 May 2007
In this work we present results from a theoretical study on the properties of sodium clusters. The structures of the global total-energy minima have been determined using two different methods. With the parameterized density-functional tight-binding method (DFTB) combined with a genetic-algorithm we investigated the properties of NaN clusters with cluster size up to 20 atoms, and with our own Aufbau/Abbau algorithm together with the embedded-atom method (EAM) up to 60 atoms. The two sets of results from the independent calculations are compared and a stability function is studied as function of the cluster size. Due to the electronic effects included in the DFTB method and the packing effects included in the EAM we have obtained different global-minima structures and different stability functions.
PACS: 36.40.-c – Atomic and molecular clusters / 61.46.Bc – Clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007