Structure, bonding, and magnetism of cobalt clusters from first-principles calculations

S. Datta, M. Kabir, S. Ganguly, B. Sanyal, T. Saha-Dasgupta, and A. Mookerjee
Phys. Rev. B 76, 014429 – Published 25 July 2007

Abstract

The structural, electronic, and magnetic properties of Con clusters (n=220) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in the intermediate size range, n=1520. The cobalt atoms are ferromagnetically ordered and the calculated magnetic moments are found to be higher than that of corresponding hcp bulk value, which are in good agreement with the recent Stern-Gerlach experiments. The average coordination number is found to dominate over the average bond length to determine the effective hybridization and consequently the cluster magnetic moment.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
2 More
  • Received 29 January 2007

DOI:https://doi.org/10.1103/PhysRevB.76.014429

©2007 American Physical Society

Authors & Affiliations

S. Datta1, M. Kabir1,*, S. Ganguly1, B. Sanyal2, T. Saha-Dasgupta1, and A. Mookerjee1,3

  • 1Department of Material Sciences, S.N. Bose National Centre for Basic Sciences, JD Block, Sector-III, Salt Lake City, Kolkata 700 098, India
  • 2Theoretical Magnetism Group, Department of Physics, Uppsala University, Box 530, SE-75121 Uppsala, Sweden
  • 3Unit for Nanoscience and Technology, S.N. Bose National Centre for Basic Sciences, JD Block, Sector-III, Salt Lake City, Kolkata 700 098, India

  • *Corresponding author; present address: Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA; mukulkab@mit.edu

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 76, Iss. 1 — 1 July 2007

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×