Electronic properties and magnetism of ruthenium clusters
文献类型：期刊论文
| 作者 | K. M. Deng ; J. L. Yang ; C. Y. Xiao ; K. L. Wang |
| 刊名 | Physical Review B
 |
| 出版日期 | 1996 |
| 卷号 | 54期号:3页码:2191-2197 |
| 关键词 | cobalt clusters metal-clusters binding-energy cr clusters dependence symmetry reactivity vanadium moments systems |
| ISSN号 | 1098-0121 |
| 中文摘要 | The electronic properties and magnetism of Ru-N clusters (N = 4, 6, 10, 13, 19, 43, and 55) are studied using the discrete-variational local-spin-density-functional method. The bond lengths in the clusters with N less than or equal to 13 are optimized, and the cluster binding energies are found to increase monotonically with the increase of cluster size. All clusters except Ru-19 are shown to have magnetic ground states. The average magnetic moments per atom for the Ru-N are found to decrease rapidly with the increase of the cluster size, although small oscillation exists. The calculated moments per atom for Ru-10 and Ru-13 clusters are in good agreement with the experimental values. Multiple magnetic solutions are explored, and double magnetic solutions an found for the icosahedral (I-h) Ru-13 cluster which is used successfully to eliminate the contradiction between the previous theory and experiment on the moment of Ru-13 cluster. The electronic structures of Ru-N clusters are calculated, and indicate that all clusters are metallic in behavior. The comparison between the Ru-55 cluster and the bulk counterpart indicates that Ru-55 has shown bulklike properties in the binding energy, magnetism, valence-bandwidth, and density of states. Based on electronic-structure results, the reactivity of Ru-6, Ru-19, and Ru-43 clusters toward H-2, N-2, and CO molecules is predicted. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/38268]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | K. M. Deng,J. L. Yang,C. Y. Xiao,et al. Electronic properties and magnetism of ruthenium clusters[J]. Physical Review B,1996,54(3):2191-2197. |
| APA | K. M. Deng,J. L. Yang,C. Y. Xiao,&K. L. Wang.(1996).Electronic properties and magnetism of ruthenium clusters.Physical Review B,54(3),2191-2197. |
| MLA | K. M. Deng,et al."Electronic properties and magnetism of ruthenium clusters".Physical Review B 54.3(1996):2191-2197. |
入库方式： OAI收割
来源：金属研究所
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