DOI: 10.1063/1.460327. Born–Oppenheimer dynamics using density-functional theory: Equilibrium and fragmentation of small sodium clusters

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

10.1063/1.460327

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The properties of small neutral and positively charged sodium clusters and the fragmentation dynamics of Na++4 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 Na+n (n≤4) are in quantitative agreement with previous studies and experimental data. Fission of Na++4 on its ground state Born–Oppenheimer potential-energy surface, following sudden ionization of selected configurations of an Na+4 (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 Na+3+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.

Bibliography

Barnett, R. N., Landman, U., Nitzan, A., & Rajagopal, G. (1991). BornâOppenheimer dynamics using density-functional theory: Equilibrium and fragmentation of small sodium clusters. The Journal of Chemical Physics, 94(1), 608â616.

Authors 4

R. N. Barnett (first)
Uzi Landman (additional)
Abraham Nitzan (additional)
Gunaretnam Rajagopal (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:40 a.m.)
Indexed	1 month, 1 week ago (July 12, 2025, 6:45 p.m.)
Issued	34 years, 7 months ago (Jan. 1, 1991)
Published	34 years, 7 months ago (Jan. 1, 1991)
Published Print	34 years, 7 months ago (Jan. 1, 1991)

Funders 0

None

BibTeX

@article{Barnett_1991, title={Born–Oppenheimer dynamics using density-functional theory: Equilibrium and fragmentation of small sodium clusters}, volume={94}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.460327}, DOI={10.1063/1.460327}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Barnett, R. N. and Landman, Uzi and Nitzan, Abraham and Rajagopal, Gunaretnam}, year={1991}, month=jan, pages={608–616} }

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