Pham Hung Tan, Phan Cam-Tu Dang, Nguyen Minh Tho, Tam Nguyen Minh
Department of Chemistry, KU Leuven Celestijnenlaan 200F B-3001 Leuven Belgium.
Laboratory of Computational Chemistry and Modelling, Quy Nhon University Quy Nhon Vietnam.
RSC Adv. 2020 May 27;10(34):19781-19789. doi: 10.1039/d0ra01316a. eCollection 2020 May 26.
A pentagonal hetero-prismatic structural motif was found for singly transition metal doped M@GeE clusters, where the transition metal atom is located at the centre of a (5/5) GeE prism in which Ge is mixed with either P or As atoms. Structural characterization indicates that each (5/5) GeE prism is established by joining of two GeE and GeE strings in a prismatic fashion rather than two Ge and E strings. Each string results from a remarkable mixture of Ge and E atoms and contains only one E-E connection due to the fact that Ge-E bonds are much stronger than E-E connections. From the donor-acceptor perspective, the GeE tube donates electrons to the M center, which behaves as an acceptor. NBO atomic charge and ELI_D analyses demonstrate such electrostatic interactions of the M dopant with a GeE tube which likely induce thermodynamic stability for the resulting M@GeE cluster. CMO analysis illustrates that the conventional 18 electron count is recovered in the M@GeE cations.
在单过渡金属掺杂的M@GeE团簇中发现了一种五角异棱柱结构 motif，其中过渡金属原子位于(5/5) GeE棱柱的中心，Ge与P或As原子混合。结构表征表明，每个(5/5) GeE棱柱是由两个GeE和GeE链以棱柱方式连接而成，而不是由两个Ge和E链连接而成。每个链是由Ge和E原子的显著混合形成的，并且由于Ge-E键比E-E连接强得多，所以每个链只包含一个E-E连接。从供体-受体的角度来看，GeE管向作为受体的M中心提供电子。NBO原子电荷和ELI_D分析表明了M掺杂剂与GeE管之间的这种静电相互作用，这可能会导致所得M@GeE团簇具有热力学稳定性。CMO分析表明，在M@GeE阳离子中恢复了传统的18电子计数。
