The equilibrium geometries of selenium clusters Se3 to Se8 have been calculated. The total energy is determined for each geometry using a parameter-free density functional method, and the most prominent low-energy structures are found using combined molecular dynamics and simulated annealing techniques. This procedure is shown to provide a powerful tool for locating the most important minima on complicated energy surfaces. For Se6 and Se8 the calculated geometries agree very well with the measured geometries in the crystalline state, and we predict the geometries of the others. Virtually identical geometries are obtained for local and non-local pseudopotentials.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry