Phys. Rev. B 73, 125439 (2006) [8 pages]
Growth behavior and magnetic properties of SinFe (n=2–14) clusters
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Li Ma, 1 Jijun Zhao, 2,3 Jianguang Wang, 1 Baolin Wang, 1,4 Qiliang Lu, 1 and Guanghou Wang11National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China
2State Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China
3Institute for Shock Physics, Washington State University, Washington 99164, USA
4Department of Physics, Huaiyin Institute of Technology, Jiangsu 223001, China
Received 27 September 2005; revised 12 December 2005; published 29 March 2006
The growth behavior and magnetic properties of SinFe (n=2–14) clusters have been investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA). Extensive search of the lowest-energy structures has been conducted by considering a number of structural isomers for each cluster size. In the ground state structures of SinFe clusters, the equilibrium site of Fe atom gradually moves from convex, to a surface, and to a concave site as the number of Si atoms increases from 2 to 14. Starting from n=10, the Fe atom completely falls into the center of the Si outer frame, forming metal-encapsulated Si cages. Maximum peaks were observed for SinFe clusters at n=5, 7, 10, 12 on the size-dependence of second-order energy difference, implying that these clusters possess relatively higher stability. The electronic structures and magnetic properties of SinFe clusters were discussed. We find that the magnetic moment of the Fe atom in SinFe clusters is quenched around the size of n=9–10, due to strong hybridization between the 4s and 3d states of Fe and the 3s and 3p states of Si.
©2006 The American Physical Society
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