| First-principles study on the structure,electronic and magnetic properties of HoSin （n=1-12, 20） clusters |
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| 作者姓名： | Tai-Gang Liu Wen-Qing Zhang Yan-Li Li |
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| 作者单位： | [1]School of Life Science and Technology, Xinxiang Medical University, Xinxiang 453003, China [2]School of Mechanics and Electronics, Henan Institute of Science and Technology, Xinxiang 453003, China [3]Department of Physics, Wuhan University of Technology, Wuhan 430070, China |
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| 基金项目： | This work was supported by the National Natural Science Foundation of China under Grant No.11104231 and the Natural Science Foundation of Henan Province Education Department under Grant No. 2011B140008. We thank the institute of computational materials science, school of physics and electron- ics, Henan University for the calculation platform. |
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| 摘 要： | The structure, electronic and magnetic properties of HoSin（n= 1 - 12, 20） clusters have been widely investigated by first-principles calculation method based on density flmctional theory （DFT）. From our calculation results, we find that for HoSin（n=1- 12） clusters except n = 7.10, the most stable structures are a replacement of Si atom in the corresponding pure Sin＋1 clusters by Ho atom. The doping of Ho atom makes the stability of Si clusters enhance remarkably, and HoSin（n = 2, 5, 8, 11） clusters are more stable than their neighboring clusters. The magnetic moment of Ho atom in HoSin （n = 1 - 12, 20） clusters mainly comes from of electron of tto, and never quenches.
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| 关 键 词： | 第一性原理计算 磁学性质 硅团簇 结构 电子 硅原子 稳定性 基于密度 |
First-principles study on the structure,electronic and magnetic properties of HoSin (n= 1–12, 20) clusters |
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| Tai-Gang Liu,Wen-Qing Zhang,Yan-Li Li.First-principles study on the structure,electronic and magnetic properties of HoSin (n= 1–12, 20) clusters[J].Frontiers of Physics,2014,9(2):210-218. |
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| Authors: | Tai-Gang Liu Wen-Qing Zhang Yan-Li Li |
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| Institution: | 1. School of Life Science and Technology, Xinxiang Medical University, Xinxiang 453003, China; 2. School of Mechanics and Electronics, Henan Institute of Science and Technology, Xinxiang 453003, China; 3. Department of Physics, Wuhan University of Technology, Wuhan 430070, China |
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| Abstract: | The structure, electronic and magnetic properties of HoSi n (n = 1–12, 20) clusters have been widely investigated by first-principles calculation method based on density functional theory (DFT). From our calculation results, we find that for HoSi n (n = 1–12) clusters except n = 7, 10, the most stable structures are a replacement of Si atom in the corresponding pure Si n+1 clusters by Ho atom. The doping of Ho atom makes the stability of Si clusters enhance remarkably, and HoSi n (n = 2, 5, 8, 11) clusters are more stable than their neighboring clusters. The magnetic moment of Ho atom in HoSi n (n = 1–12, 20) clusters mainly comes from 4f electron of Ho, and never quenches. |
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| Keywords: | structure stability electronic and magnetic properties HoSin cluster |
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