| 利用密度泛函理论研究BnNi(n≤5)小团簇的结构和磁性 |
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| 引用本文： | 雷雪玲,王清林,闫玉丽,赵文杰,杨致,罗有华.利用密度泛函理论研究BnNi(n≤5)小团簇的结构和磁性[J].物理学报,2007,56(8):4484-4490. |
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| 作者姓名： | 雷雪玲 王清林 闫玉丽 赵文杰 杨致 罗有华 |
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| 作者单位： | (1)河南大学物理与电子学院，开封 475004; (2)河南大学物理与电子学院，开封 475004;华东理工大学理学院，上海 200237 |
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| 摘 要： | 基于第一性原理，用密度泛函理论中的广义梯度近似方法，获得了BnNi(n≤5)小团簇在不同自旋多重度下的几何构型，确定了最低能量结构，并计算了相应的频率、平均结合能和磁性. 结果表明：BnNi(n≤5)小团簇最低能量结构的自旋多重度分别为2，1，2，1，2；Ni掺入B团簇后增大了其结合能；Ni原子磁矩和团簇总磁矩随团簇尺寸增大而呈现振荡趋势.
关键词：
nNi小团簇')" href="#">BnNi小团簇
自旋多重度
磁性
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| 关 键 词： | BnNi小团簇 自旋多重度 磁性 |
| 文章编号： | 1000-3290/2007/56(08)/4484-07 |
| 收稿时间： | 2006-07-27 |
| 修稿时间： | 2006-07-27 |
Structures and magnetism of small BnNi(n≤5)clusters |
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| Lei Xue-Ling,Wang Qing-Lin,Yan Yu-Li,Zhao Wen-Jie,Yang Zhi,Luo You-Hua.Structures and magnetism of small BnNi(n≤5)clusters[J].Acta Physica Sinica,2007,56(8):4484-4490. |
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| Authors: | Lei Xue-Ling Wang Qing-Lin Yan Yu-Li Zhao Wen-Jie Yang Zhi Luo You-Hua |
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| Institution: | 1.School of Physics and Electronics, Henan University , Kaifeng 475004,China;2. School of Science, East China University of Science and Technology, Shanghai 200237, China |
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| Abstract: | We report the results of calculations which were performed to investigate the equilibrium structures and electronic and magnetic properties of small BnNi(n≤5) clusters within the framework of density functional theory. We obtained the structures of BnNi(n≤5) clusters at different spin multiplicities and determined the lowest-energy structures of BnNi(n≤5) clusters. The results show that the spin multiplicities of the lowest-energy clusters are 2, 1, 2, 1 and 2, respectively. We also studied the magnetic properties of the lowest-energy clusters systematically and found that both the magnetic moment of Ni atom and the total magnetic moment of clusters oscillate with increasing size. |
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| Keywords: | B_ nNi clusters spin multiplicity magnetism |
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