Electronic and Magnetic Properties of B$_{5}$CX (X=V, Cr, Mn, Fe, Ni, and Co): a Theoretical Study

POSTER

Abstract

We used on-site correlation corrected density functional theory to investigate the structure and magnetic properties of the recently synthesized B$_{5}$CX-Co and many other substitutions. We found that the Co and Ni molecules were non-magnetic. Other than that: Cr had both stable ferro- and antiferromagnetic structures. The V, Mn, and Fe molecules are not stable, we have to treat them as infinitely long chain molecules.

Authors

  • Dayne Shields

    • Department of Physics, University of Nebraska at Omaha

  • Wai-Ning Mei

  • Jing Lu

    • Department of Physics, Peking University

  • Peter A. Dowben

    • Department of Physics, University of Nebraska -Lincoln