小尺寸金团簇中平面到非平面的转变发生在哪里？
Where does the planar-to-nonplanar turnover occur in small gold clusters?
作者信息
Olson Ryan M, Varganov Sergey, Gordon Mark S, Metiu Horia, Chretien Steeve, Piecuch Piotr, Kowalski Karol, Kucharski Stanislaw A, Musial Monika
机构信息
Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
出版信息
J Am Chem Soc. 2005 Jan 26;127(3):1049-52. doi: 10.1021/ja040197l.
Several levels of theory, including both Gaussian-based and plane wave density functional theory (DFT), second-order perturbation theory (MP2), and coupled cluster methods (CCSD(T)), are employed to study Au6 and Au8 clusters. All methods predict that the lowest energy isomer of Au6 is planar. For Au8, both DFT methods predict that the two lowest isomers are planar. In contrast, both MP2 and CCSD(T) predict the lowest Au8 isomers to be nonplanar.
采用了多个理论层次，包括基于高斯的理论以及平面波密度泛函理论（DFT）、二阶微扰理论（MP2）和耦合簇方法（CCSD(T)）来研究Au6和Au8团簇。所有方法都预测Au6的最低能量异构体是平面的。对于Au8，两种DFT方法都预测两个最低能量异构体是平面的。相比之下，MP2和CCSD(T)都预测Au8的最低能量异构体是非平面的。
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