| Structure and magnetic properties of Osn （n=11～22） clusters |
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| 引用本文： | 张秀荣,张福星,陈晨,袁爱华.Structure and magnetic properties of Osn （n=11～22） clusters[J].中国物理 B,2013(12):199-207. |
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| 作者姓名： | 张秀荣 张福星 陈晨 袁爱华 |
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| 作者单位： | [1]School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, China [2]School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China [3]School of Biology and Chemical Engineering, Jiangsu University of Science and Technology; Zhenjiang 212003, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China(Grant No.51072072) |
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| 摘 要： | The structure and magnetic properties of Osn （n=11～22） clusters are systematically studied by using density functional theory （DFT）. For each size, the average binding energy per atom, the second-order differences of total energies and the highest occupied molecular orbital （HOMO）–the lowest unoccupied molecular orbital （LUMO） gaps are calculated to analyze the stability of the cluster. The structures of Os14 and Os18 clusters are based on a close-packed hexagonal structure, and they have maximum stabilities, so n=14, 18 are the magic numbers. The 5d electrons play a dominant role in the chemical reaction of Osn clusters. The magnetic moments of Osn clusters are quenched around n=12, and when n=18～22 the value approximates to zero, due to the difference of electron transfer.
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| 关 键 词： | 密排六方结构 磁学性质 集群 密度泛函理论 分子轨道 电子传递 平均结合能 HOMO |
Structure and magnetic properties of Os_n (n=11~22) clusters |
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| Zhang Xiu-Ronga,Zhang Fu-Xingb,Chen Chenb,Yuan Ai-Hua.Structure and magnetic properties of Os_n (n=11~22) clusters[J].Chinese Physics B,2013(12):199-207. |
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| Authors: | Zhang Xiu-Ronga Zhang Fu-Xingb Chen Chenb Yuan Ai-Hua |
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| Abstract: | density functional theory Osn clusters structure magnetic properties |
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| Keywords: | density functional theory Osn clusters structure magnetic properties |
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