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
Published: 20 July 2009
(Density functional theory, local density approximation, gradient and other corrections)
(Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))
(Transition metals and alloys)
(Electronic structure of nanoscale materials and related systems)
(Total energy and cohesive energy calculations)
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, Feng Xiao-Juan, Cao Ting-Ting, Liang Xiao, Luo You-Hua Density functional study of Al-doped Au clusters 2009 Chin. Phys. B 18 02709