Born-Oppenheimer dynamics using density-functional theory: Equilibrium and fragmentation of small sodium clusters

R. N. Barnett, Uzi Landman, Abraham Nitzan, Gunaretnam Rajagopal

Research output: Contribution to journalArticlepeer-review

Abstract

The properties of small neutral and positively charged sodium clusters and the fragmentation dynamics of Na4++ are investigated using a simulation technique which combines classical molecular dynamics on the electronic Born-Oppenheimer ground-state potential surface with electronic structure calculations via the local spin-density functional method. Results for the optimal energies and structures of Nan and Nan + (n≤4) are in quantitative agreement with previous studies and experimental data. Fission of Na4++ on its ground state Born-Oppenheimer potential-energy surface, following sudden ionization of selected configurations of an Na4+ (or Na4) cluster, whose vibrational energy content corresponds to 300 K, is found to occur on a picosecond time scale. The preferred fission channel is found to be Na3+ + Na+, with an interfragment relative translational kinetic energy of ∼2 eV, and a vibrationally excited Na 3+. The dynamics of the fragmentation process is analyzed.

Original languageEnglish
Pages (from-to)608-616
Number of pages9
JournalThe Journal of Chemical Physics
Volume94
Issue number1
DOIs
StatePublished - 1991

Fingerprint

Dive into the research topics of 'Born-Oppenheimer dynamics using density-functional theory: Equilibrium and fragmentation of small sodium clusters'. Together they form a unique fingerprint.

Cite this