Geometries, stabilities, electronic and magnetic properties of small aluminum cluster anions doped with cobalt: A density functional theory study
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- 作者：L. Zhang ; C.-Y. Zhang ; X.-H. Song ; B.-Q. Wang ; J. Zhang
- 关键词：aluminum ; cobalt cluster ; geometric structure ; relative stability ; electronic property ; density functional theory
- 刊名：Journal of Structural Chemistry
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：57
- 期：1
- 页码：33-46
- 全文大小：2,006 KB
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C.-Y. Zhang (1)
X.-H. Song (1)
B.-Q. Wang (1)
J. Zhang (1)
1. School of Chemistry and Material Science, Shanxi Normal University, Linfen, P. R. China - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Inorganic Chemistry
Physical Chemistry
Atoms, Molecules, Clusters and Plasmas
Atomic and Molecular Structure and Spectra
Solid State Physics and Spectroscopy
Russian Library of Science - 出版者：Springer New York
- ISSN：1573-8779
文摘
The geometrical structures, relative electronic and magnetic properties of small Al n Co– (1 ≤ n ≤ 9) clusters are systematically investigated within the framework of density functional theory at the BPW91 level. The single Co doping can dramatically affect the ground state geometries of the 1 Al n+1 - clusters. At the same time, the resulting geometries show that the lowest energy Al n Co– clusters prefer to be three dimensional structures. Here, the relative stabilities are investigated in terms of the calculated average binding energies, fragmentation energies, and second-order energy differences. Moreover, the result of the highest occupiedlowest unoccupied molecular orbital energy gaps indicates that Al6Co– clusters have the highest chemical stability for Al n Co– (1 ≤ n ≤ 9) clusters. Furthermore, the natural population analysis reveals that the charges in Al n Co– clusters transfer from the Al frames to the Co atom. Additionally, the analyses of the local and total magnetic moments of the Al n Co– clusters show that the magnetic effect mainly comes from the Co atom.