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Title: First-principles prediction of magnetic superatoms in 4d-transition-metal-doped magnesium clusters

We theoretically predict magnetic superatoms in the 4d-transition-metal-doped Mg{sub 8} clusters using a spin-polarized density functional theory method. We demonstrate that TcMg{sub 8} is highly energetically stable in both structure and magnetic states, and identify it as a magnetic superatom with a magnetic moment as large as 5 μ{sub B}. The magnetic TcMg{sub 8} with 23 valence electrons has a configuration of 1S{sup 2}1P{sup 6}1D{sup 10} closed shell and 2S{sup 1}2D{sup 4} open shell, complying with Hund's rule similar to the single atom. We elucidate the formation mechanism of the magnetic TcMg{sub 8} superatom based on the detailed analysis of molecular orbitals, and attribute it to the large exchange interaction and moderate crystal field effect. Finally, we predict that the magnetic TcMg{sub 8} may exhibit semiconductor-like property with spin polarization characteristics.
Authors:
 [1] ;  [2] ; ; ;  [1] ;  [3]
  1. National Laboratory of Solid State Microstructures, and Department of Physics, Nanjing University, Nanjing 210093 (China)
  2. (China)
  3. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024 (China)
Publication Date:
OSTI Identifier:
22251542
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 17; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CRYSTAL FIELD; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; EXCHANGE INTERACTIONS; MAGNESIUM; MAGNETIC MOMENTS; SEMICONDUCTOR MATERIALS; SPIN ORIENTATION; TRANSITION ELEMENTS