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Title: Symmetry and magnetism in Ni 9Te 6 clusters ligated by CO or phosphine ligands

In this paper, the removal of a single ligand from the magnetic Ni 9Te 6(L) 8 (L = P(CH 3) 3, CO) clusters is found to quench the magnetic moment. The reduction in magnetic moment is caused by a geometric deformation of the Ni 9Te 6 core that breaks the octahedral symmetry of the cluster. This effect is observed in both the CO and phosphine based ligands. The octahedral symmetry bare cluster is also found to have a large magnetic moment. These results highlight the dilemma faced by magnetic ligand protected clusters whose symmetry has been broken: whether to break the spin symmetry as in Hund’s rules or to break the spatial symmetry as in the Jahn-Teller effect. Finally, the spatial symmetry breaking is found to be an oblate distortion that forms additional Ni–Te bonds resulting in the enhanced stability of the cluster.
Authors:
 [1] ;  [1] ;  [1]
  1. Virginia Commonwealth Univ., Richmond, VA (United States). Dept. of Physics
Publication Date:
Grant/Contract Number:
SC0006420
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 2; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Virginia Commonwealth Univ., Richmond, VA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; magnetic moments; nickel; magnetic materials; density functional theory; Jahn Teller effect; electron affinities; ionization potentials; ground states; cluster geometric structure; cluster stability
OSTI Identifier:
1465676
Alternate Identifier(s):
OSTI ID: 1361724