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

The search for the configuration space of iron atomic clusters was conducted using a density functional tight binding (DFTB) and density functional theory (DFT) methods. The ten lowest energy structures for each spin state in DFTB were optimized at a first-principles level in DFT. The results showed that the DFTB could be used successfully for a quick scan of the cluster configuration space and a pre-selection of candidate ground state structures in the subsequent DFT calculations.