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

Hansong Cheng; Lai-Sheng Wang

doi:10.1103/PhysRevLett.77.51

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

Hansong Cheng and Lai-Sheng Wang

Phys. Rev. Lett. 77, 51 – Published 1 July 1996

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 C $r_{2}$ dimer is found to play a key role in determining the cluster structures. A unique dimer growth route is discovered for clusters up to C $r_{11}$ , 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.

Received 5 February 1996

DOI:https://doi.org/10.1103/PhysRevLett.77.51

Authors & Affiliations

Hansong Cheng¹ and Lai-Sheng Wang^2,3

¹Air Products and Chemicals, Inc., 7201 Hamilton Boulevard, Allentown, Pennsylvania 18195
²Department of Physics, Washington State University, Richland, Washington 99352
³Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, MS K2-14, Richland, Washington 99352