-
28浏览
-
0点赞
-
0收藏
-
0分享
-
92下载
-
0评论
-
引用
期刊论文
Electronic properties and magnetism of ruthenium clusters
PHYSICAL REVIEW B VOLUME 54, NUMBER 3 15 JULY 1996-I,-0001,():
The electronic properties and magnetism of RuN clusters (N54, 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<13 are optimized, and the cluster binding energies are found to increase monotonically with the increase of cluster size. All clusters except Ru19 are shown to have magnetic ground states. The average magnetic moments per atom for the RuN are found to decrease rapidly with the increase of the cluster size, although small oscillation exists. The calculated moments per atom for Ru10 and Ru13 clusters are in good agreement with the experimental values. Multiple magnetic solutions are explored, and double magnetic solutions are found for the icosahedral (Ih) Ru13 cluster which is used successfully to eliminate the contradiction between the previous theory and experiment on the moment of Ru13 cluster. The electronic structures of RuN clusters are calculated, and indicate that all clusters are metallic in behavior. The comparison between the Ru55 cluster and the bulk counterpart indicates that Ru55 has shown bulklike properties in the binding energy, magnetism, valence-bandwidth, and density of states. Based on electronic-structure results, the reactivity of Ru6, Ru19, and Ru43 clusters toward H2, N2, and CO molecules is predicted.
【免责声明】以下全部内容由[邓开明]上传于[2005年07月29日 18时11分46秒],版权归原创者所有。本文仅代表作者本人观点,与本网站无关。本网站对文中陈述、观点判断保持中立,不对所包含内容的准确性、可靠性或完整性提供任何明示或暗示的保证。请读者仅作参考,并请自行承担全部责任。
本学者其他成果
同领域成果