六核铝铁金属簇（n + m = 6）的分子结构模型：密度泛函理论量子化学设计
Models of Molecular Structures of Hexa-Nuclear AlFe Metal Clusters (n + m = 6): DFT Quantum-Chemical Design.
作者信息
Mikhailov Oleg V, Chachkov Denis V
机构信息
Department of Analytical Chemistry, Certification and Quality Management, Kazan National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia.
Kazan Department of Joint Supercomputer Center of Russian Academy of Sciences-Branch of Federal Scientific Center "Scientific Research Institute for System Analysis of the RAS", Lobachevskii Street 2/31, 420111 Kazan, Russia.
出版信息
Materials (Basel). 2021 Jan 27;14(3):597. doi: 10.3390/ma14030597.
By using the density functional theory (DFT) method at the OPBE/QZVP level, key parameters of molecular structures of six-atomic (heterobi)nuclear metal clusters with an AlFe composition (n + m = 6) (bond lengths, bond angles, and torsion (dihedral) angles) were calculated. It was found that each of these clusters exists in a large number of structural isomers that differ substantially in terms of their total energy. Furthermore, the molecular structures of these structural isomers significantly differ regarding the geometric parameters and geometric form. In addition, the most stable structural isomers of these metal clusters also differ rather considerably in terms of the geometric form.
通过在OPBE/QZVP水平上使用密度泛函理论（DFT）方法，计算了具有AlFe组成（n + m = 6）的六原子（异双）核金属簇分子结构的关键参数（键长、键角和扭转（二面角）角）。发现这些簇中的每一个都存在大量结构异构体，它们的总能量有很大差异。此外，这些结构异构体的分子结构在几何参数和几何形式方面也有显著差异。此外，这些金属簇最稳定的结构异构体在几何形式方面也有相当大的差异。
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