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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. 相似文献
2.
基于密度泛函理论详细地研究了金属钛的小尺寸团簇的稳定结构及电子性质。具体采用的计算方法是B3LYP/CEP-121G。在这项工作中,我们发现计算的电子亲和势的值与实验值符合的很好,但与原先的理论研究有些不同。 相似文献
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