Abstract The equilibrium geometries and electronic properties of AunAl, up to n=13, have been systematically investigated using the density functional theory. The results show that, for the AunAl clusters, two patterns are identified. Pattern one (n=2, 3, 8), the lowest-energy geometries prefer two-dimensional structures. Pattern two (n=4-7, 9--13), the lowest-energy geometries prefer three-dimensional structures. According to the analysis of the binding energy and the fragmentation energy, AunAl clusters with odd n are found to be more stable than those with even n. The same trend of alternation can be illuminated according to the computational results in the HOMO--LUMO gap, the ionization potential, and the electron affinities. The Al atom not only changes the structures of pure gold clusters, but also enhances their stabilities. NBO analysis indicates 6s orbital of Au atom hybridizes with 3p orbital of Al atom.
Received: 21 July 2008
Revised: 21 January 2009
Accepted manuscript online:
PACS:
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
Fund: Project supported
in part by the National Natural Science Foundation of China (Grant
No 10174086) and the Foundation for the research starting of East
China University of Science and
Technology (Grant No YK0142109).
Cite this article:
Zhao Li-Xia(赵丽霞), Feng Xiao-Juan(冯晓娟), Cao Ting-Ting(曹廷廷), Liang Xiao(梁晓), and Luo You-Hua(罗有华) Density functional study of Al-doped Au clusters 2009 Chin. Phys. B 18 2709
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