Structures, stabilities and electronic properties of FePbn (n=1-14) clusters: Density-functional theory investigations |
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Authors: | Yu-Jie BaiHai-Ying Cheng Hou-Qian Sun Ning XuKai-Ming Deng |
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Institution: | a Physics Department, Yancheng Institute of Technology, Yancheng 224051, Jiangsu, People''s Republic of China b Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, People''s Republic of China |
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Abstract: | The structures, stabilities and electronic properties of FePbn (n=1-14) clusters have been studied using the density-functional theory (DFT). Extensive search of the ground-state structures has been carried out by considering a larger number of structural isomers for each cluster size. The Fe atom gradually falls into the interior of the Pb framework as the number of Pb atom increases from 1 to 14. The FePbn clusters at n=3, 5, 10, 12 have relatively higher stability by analyzing the averaged binding energy and the second-order energy difference. Especially, FePb12 is more stable, owing to its highest symmetrical icosahedron structure. The magnetic moments of FePbn clusters do not quench when Fe atom is encapsulated in the Pb framework and mostly originate from 3d state of Fe atom. |
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Keywords: | FePbn cluster The ground-state structure Electronic and magnetic properties |
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