Dimer Growth, Structural Transition, and Antiferromagnetic Ordering of Small Chromium Clusters.

Abstract

The evolution of structural and magnetic properties of small chromium clusters towards the bulk is elucidated through a systematic density functional study. A tightly bound Cr{sub 2}dimer is found to play a key role in determining the cluster structures. A unique dimer growth route is discovered for clusters up to Cr{sub 11}, at which a structural transition occurs from the dimer growth to a bulklike body-centered-cubic structure. All the clusters exhibit antiferromagnetic ordering with size-dependent magnetic moments. {copyright} {ital 1996 The American Physical Society.}