Growth Pattern, Electronic Structures and Magnetic Moments of Small Lutetium Clusters

被引：3

作者：

Zhao, Zhi-Wei ^{[1
,2
,3
]}

Zhao, Hui-Yan ^{[1
,2
,3
]}

Wang, Jing ^{[1
,2
,4
]}

Ma, Qing-Min ^{[1
,2
,3
]}

Liu, Ying ^{[1
,2
,3
]}

Li, You-Cheng ^{[1
,2
,3
]}

机构：

[1] Hebei Normal Univ, Dept Phys, Shijiazhuang 050024, Hebei, Peoples R China

[2] Hebei Normal Univ, Hebei Adv Thin Film Lab, Shijiazhuang 050024, Hebei, Peoples R China

[3] Natl Key Lab Mat Simulat & Design, Beijing 100083, Peoples R China

[4] Chinese Acad Sci, State Key Lab Superlattices & Microstruct, Inst Semicond, Beijing 100083, Peoples R China

来源：

JOURNAL OF CLUSTER SCIENCE | 2012年 / 23卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Density-functional theory; Lutetium cluster; Electronic structure; TRANSITION-METAL TRIMERS; NICKEL CLUSTERS; ENERGY; MOLECULES; NANOCLUSTERS; STABILITY; BEHAVIOR; COBALT; STATE; SC-3;

D O I：

10.1007/s10876-011-0436-9

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The lowest-energy configurations, electronic structures and magnetic moments of small Lu-n (n = 2-20) clusters have been investigated within the framework of density functional theory. The results show that Lu-n (n = 4, 8, 13, and 18) clusters are more stable than their respective neighbors, and structural transformation reveals at n = 16. As the number of atoms increases, the magnetic moments increase in an alternating fashion until they reach a maximum of 4.00 mu(B) for Lu-8 clusters, followed by even-odd oscillation between 0.00 and 1.00 mu(B) over the range n = 9-20.

引用

页码：133 / 145

页数：13

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