Journal of Cluster Science

, Volume 20, Issue 2, pp 355–364

The Electronic and Magnetic Properties of a Few Transition-Metal Clusters

Original Paper

DOI: 10.1007/s10876-009-0241-x

Cite this article as:
Parida, P., Kundu, A. & Pati, S.K. J Clust Sci (2009) 20: 355. doi:10.1007/s10876-009-0241-x

Abstract

Using density functional theory we present a systematic study of the electronic and magnetic properties of various nickel clusters and two small bimetallic clusters, NinCom and NinFem (n + m ≤ 6). A detail study of binding energy, magnetic moment and stability function of pure nickel clusters of nuclearity (N) 40–60 have been performed. We observe that the magic numbers occur at N = 43, 46, 49, 53, 55, and 58, which correspond to the most stable clusters. We find that, with increase in substitution of Co and Fe atoms in Ni cluster, while NinCom becomes more stable, the NinFem clusters become less stable. The significant enhancement of average magnetic moment and suppression of local magnetic moment of nickel atoms are found in both clusters with increase in Co and Fe concentration.

Keywords

NanoparticlesTransition-metal clustersElectronic propertyMagnetic property

Copyright information

© Springer Science+Business Media, LLC 2009

Authors and Affiliations

  • Prakash Parida
    • 1
  • Anasuya Kundu
    • 2
  • Swapan K. Pati
    • 1
  1. 1.Theoretical Sciences Unit and DST Unit on NanoscienceJawaharlal Nehru Center for Advanced Scientific ResearchBangaloreIndia
  2. 2.Centre for Computational Materials ScienceJawaharlal Nehru Center for Advanced Scientific ResearchBangaloreIndia