Citation: SUO Ling, LV Jin, WU Hai-Shun. Structural, Electronic and Magnetic Properties of Mn₄TM (TM=3d, 4d) Clusters[J]. Chinese Journal of Structural Chemistry, ;2015, 34(7): 1041-1055. doi: 10.14102/j.cnki.0254-5861.2011-0584 shu

Structural, Electronic and Magnetic Properties of Mn₄TM (TM=3d, 4d) Clusters

1.
School of Chemistry and Materials Science, Shanxi Normal University, Linfen 041004, China

Corresponding author: LV Jin,
Received Date: 27 November 2014
Available Online: 29 May 2015
Fund Project: This work was supported by the National Natural Science Foundation of China (No. 21301112) (No. 21301112) the Natural Science Foundation of Shanxi Province (No. 2012021020-1) (No. 2012021020-1)the Ph. D. Program Foundation of Ministry of China (No. 20131404120001) (No. 20131404120001)

The geometries, stability, electronic and magnetic properties of Mn₄TM (TM=3d, 4d) clusters have been systematically studied by means of a density functional theory with generalized gradient approximation. Except Mn₄Tc, the most stable structures for Mn₄TM clusters are all the distorted triangular bi-pyramid structures with the transition-metal atom at the vertex or at the middle plane. The systemic study on average binding energy and HOMO-LUMO energy gap demonstrates that TM-doping could stabilize the host cluster. For entire Mn₄TM clusters, the total magnetic moments are increased in various degrees compared with pure Mn₅ cluster, except the Mn₄Tc. Mn₄Ni and Mn₄Pd cluster possess a larger ferromagnetic alignment moment (20 μ_B), which suggests their potential applications as an ideal construct primitive of the high-density holographic storage material. The different doping atoms resulting in various magnetic properties are also elucidated in this paper.
- clusters,
- structures,
- electronic properties,
- magnetism
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