Au $_n$（n=2-20）团簇的密度泛函研究：最低能量结构和电子性质
Density functional study of Au$_n$ (n=2-20) clusters: lowest-energy structures and electronic properties
摘要：
采用局域密度近似下的密度泛函理论（DFT）方法研究了Au $_n$（n=2-20）团簇的最低能量结构和电子性质.小的Au $_n$团簇在n=6之前采用平面结构。在n=10-14的范围内，优选板状笼状结构，并且在n=15左右发现从板状笼状结构到紧凑的近球形结构的结构转变。Au $_{13}$和Au $_{19}$团簇的最稳定构型是无定形的，而不是二十面体或面心立方结构，而电子态密度敏感地依赖于团簇的几何形状。在金团簇的相对稳定性、HOMO-LUMO能隙和电离势方面，得到了显著的奇偶交替行为。讨论了Au团簇电子性质的尺寸演化，并将Au $_n$团簇的理论电离势与实验结果进行了比较。
英文摘要：
We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to n=6. Tabular cage structures are preferred in the range of n=10-14 and a structural transition from tabular cage-like structure to compact near-spherical structure is found around n=15. The most stable configurations obtained for Au$_{13}$ and Au$_{19}$ clusters are amorphous instead of icosahedral or fcc-like, while the electronic density of states sensitively depend on the cluster geometry. Dramatic odd-even alternative behaviors are obtained in the relative stability, HOMO-LUMO gaps and ionization potentials of gold clusters. The size evolution of electronic properties is discussed and the theoretical ionization potentials of Au$_n$ clusters compare well with experiments.
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