Density-functional calculations of the structures, binding energies, and magnetic moments of Fe clusters with 2 to 17 atoms

Abstract

We report ab initio calculations of ${\mathrm{Fe}}_{n}$ clusters up to $n=17.$ We used a density-functional method that employs linear combinations of numerical atomic orbitals as basis sets, nonlocal norm-conserving pseudopotentials, and the local spin density approximation for exchange and correlation. Our results for $n<~7$ generally agree quite well with those obtained in previous density-functional studies. The structural predictions for $n>7$ are also generally in keeping with information inferred from chemical probe and time-of-flight mass spectrometry experiments. The origin of the discrepancies arising in some cases is discussed.