Density functional study of Al-doped Au clusters |
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Authors: | Zhao Li-Xi Feng Xiao-Juan Cao Ting-Ting Liang Xiao and Luo You-Hua |
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Institution: | Department of Physics, East China University of Science and
Technology, Shanghai 200237, China |
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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. |
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Keywords: | AunAl clusters equilibrium
geometries electronic properties NBO analysis |
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