The ground state geometries of sulfur clusters S2 to S 13 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.
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry