Structure and spin in small iron clusters

✍ Scribed by P. Ballone; R.O. Jones

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 528 KB
• Volume: 233
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)01491-d

✦ Synopsis

Density functional calculations have been performed for iron clusters with up to seven atoms. The electron-ion interaction is treated by a pseudopotential, and the large effect of core electrons on the spin configuration by modifying the exchange-correlation function. The scheme allows us to perform molecular dynamics (MD, Car-Parrinello) simulations and to explore the potential energy surface of the duster without symmetry or other constraints. The most stable structures have magnetic moments = 3/x B per atom and are generally compact. We discuss the structural trends, particularly the similarities with the close-packed structures found in clusters where the atoms interact with a pairwise Lennard-Jones potential.