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conjecturably
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Our calculated results show that the relative stability of the isomers depends on the level of theory used: in the framework of DFT, Au10 trends to form planar structures, while the MP2 calculations show that the three-dimensional isomers are energetically more favorable. Based on the present results, Au10 may be conjecturably a critical species of gold clusters which bridges the planar structures and three-dimensional ones.
计算结果表明Au10团簇异构体的相对稳定性明显依赖所使用的理论方法和泛函，密度泛函结果显示Au10倾向于采用平面结构，且不同的泛函给出异构体的相对稳定性次序也不相同，而MP2计算则显示三维空间结构的Au10团簇更稳定， Au10可能是金团簇从二维结构到三维结构演化的一个临界点。