Structure of sulfur clusters using simulated annealing: S2 to S13
- 1 December 1988
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 89 (11) , 6823-6835
- https://doi.org/10.1063/1.455356
Abstract
The ground state geometries of sulfur clusters S2 to S13 have been calculated using a parameter‐free density functional (DF) method, combined with molecular dynamics (MD) and simulated annealing techniques. The results are in good agreement with available experimental data, and should provide reliable predictions where detailed measurements are lacking (n=3,4,5,9). The bonding trends are discussed in detail. The MD‐DF approach is particularly valuable in larger clusters, where there are many local energy minima with comparable energies.Keywords
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