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首页> 外文期刊>Solid State Communications >Structure and structural evolution of Ag_n (n = 3-22) clusters using a genetic algorithm and density functional theory method
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Structure and structural evolution of Ag_n (n = 3-22) clusters using a genetic algorithm and density functional theory method

机译：基于遗传算法和密度泛函理论的Ag_n（n = 3-22）团簇的结构和结构演化

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摘要

Using a genetic algorithm followed by local optimization with density functional theory, the lowest-energy structures of Ag_n clusters in a size range of n = 3-22 were studied. The Ag_n (n = 9-16) clusters prefer compact structures of flat shape, while the Ag_n (n = 19, 21, 22) clusters adopt amorphous packing based on a 13-atom icosahedral core. For Ag_(16), two competitive candidates for the lowest-energy structures, namely a hollow-cage structure and close-packed structures of flat shape, were found. Two competing candidates were found for Ag_(17) and Ag_(18): hollow-cage structures versus icosahedron-based compact structures. The lowest-energy structure of Ag_(20) is a highly symmetric tetrahedron with T_d symmetry. These results are significantly different from those predicted in earlier works using empirical methods. The ionization potentials and electron affinities for the lowest-energy structures of Ag_n (n = 3-22) clusters were computed and compared with experimental values.
机译：使用遗传算法，然后使用密度泛函理论进行局部优化，研究了大小为n = 3-22的Ag_n团簇的最低能级结构。 Ag_n（n = 9-16）团簇更喜欢扁平的紧凑结构，而Ag_n（n = 19、21、22）团簇则采用基于13原子二十面体核心的无定形堆积。对于Ag_（16），发现了两个具有最低能量结构的竞争候选物，即空心笼形结构和扁平密排结构。为Ag_（17）和Ag_（18）找到了两个竞争候选物：空心笼结构与基于二十面体的致密结构。 Ag_（20）的最低能量结构是具有T_d对称性的高度对称四面体。这些结果与使用经验方法的早期工作中预测的结果明显不同。计算了Ag_n（n = 3-22）团簇的最低能级结构的电离势和电子亲和力，并将其与实验值进行了比较。

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