An ab initio study of niobium (n = 2--11) clusters: structure, stability and magnetism |
| |
Authors: | Ren Feng-Zhu Wang uan-Xu Zhang Guang-Biao Wei Shu-Ke and Luo You-Hua |
| |
Institution: | Institute of Computational Materials Science, School of
Physics and Electronics,Henan University, Kaifeng 475004,
China |
| |
Abstract: | The ground-state configurations of the Nbn (n= 2--11)
clusters are studied through the first-principles calculations. It
is found that niobium clusters (n= 2--11) tend to form compact
structures with low symmetry. The clusters with 4, 8 and 10 atoms
are found to be magic and have relatively large highest
occupied--lowest unoccupied molecular orbital (HOMO-LUMO) gaps. The
Nbn clusters possess low magnetic moments, which exhibit an
odd-even oscillational character. The analyses of calculated
electronic density and population of the lowest-energy niobium
clusters for n= 2, 3, 5, 7, 9, 11 show that the total magnetic
moments of Nbn originate mainly from a few Nb atoms with longer
spacings between them in most cases, while they are located on two
Nb atoms for n= 2, 3, 5. The total magnetic moments come mainly
from the 4d local moments but with the exception of the Nb5
cluster. |
| |
Keywords: | Nbn cluster density
functional theory structure stability and magnetism |
本文献已被 维普 等数据库收录! |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
| 点击此处可从《中国物理 B》下载免费的PDF全文 |
|