Structure of sulfur clusters using simulated annealing: S2to S13

摘要

The ground state geometries of sulfur clusters S2to S13have been calculated using a parameterhyphen;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 MDhyphen;DF approach is particularly valuable in larger clusters, where there are many local energy minima with comparable energies.