First-principles prediction of magnetic superatoms in 4d-transition-metal-doped magnesium clusters
- National Laboratory of Solid State Microstructures, and Department of Physics, Nanjing University, Nanjing 210093 (China)
- Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024 (China)
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.
- OSTI ID:
- 22251542
- Journal Information:
- Journal of Chemical Physics, Vol. 139, Issue 17; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
From Superatomic Au25(SR)18- to Superatomic M@Au24(SR)18q Core-shell Clusters.
The Smallest Thiolated Gold Superatom Complexes