Density-functional calculations of the structures, binding energies, and magnetic moments of Fe clusters with 2 to 17 - art. no. 205407

We report nb initio calculations of Fe-n, clusters up to n = 17. We used a density-functional method that employs linear combinations of numerical ato mic orbitals as basis sets, nonlocal norm-conserving pseudopotentials, and the local spin density approximation for exchange and correlation. Our resu lts for n less than or equal to 7 generally agree quite well with those obt ained in previous density-functional studies. The structural predictions fo r n > 7 are also generally in keeping with information inferred from chemic al probe and time-of-flight mass spectrometry experiments. The origin of th e discrepancies arising in some cases is discussed.