Scanning the potential energy surface of iron clusters: A novel search strategy

摘要: A new methodology for finding the low-energy structures of transition metal clusters is developed. two-step strategy successive density functional tight binding (DFTB) and theory (DFT) investigations employed. The cluster configuration space impartially searched candidate ground-state using a single-parent genetic algorithm [I. Rata et al., Phys. Rev. Lett. 85, 546 (2000)] combined with DFTB. Separate searches are conducted different total spin states. ten lowest energy each state in DFTB optimized further at first-principles level DFT, yielding optimal states clusters. applied to investigate Fe4, Fe7, Fe10, Fe19 Our results demonstrate applicability as an efficient tool generating possible candidates ground higher iron Trends physical properties clu...