Yu Rui, Barroso Jorge, Wang Meng-Hui, Liang Wei-Yan, Chen Chen, Zarate Ximena, Orozco-Ic Mesías, Cui Zhong-Hua, Merino Gabriel
Institute of Atomic and Molecular Physics, Jilin University, Beijing National Laboratory for Molecular Sciences, Changchun 130023, People's Republic of China.
Phys Chem Chem Phys. 2020 Jun 7;22(21):12312-12320. doi: 10.1039/d0cp01603a. Epub 2020 May 20.
In this work, we systematically explored clusters with formula BM and BM (M = Zn, Cd, Hg). The putative global minima are formed by an M dimer and a disk-shaped boron wheel. Moreover, the chemical bonding analysis revealed that charge transfer from the metal atoms to the boron motifs resulted in (B)(M) and (B)(M) complexes with double (σ + π) aromatic boron wheels and a single bond for the metallic dimer. Above all, the computed rotational barriers of the M-M fragment with respect to the boron disk and molecular dynamics simulations indicate a virtually barrierless spin, resembling a magnetic stirrer on a baseplate.
在这项工作中，我们系统地探索了化学式为BM和BM（M = Zn、Cd、Hg）的团簇。推测的全局极小值由一个M二聚体和一个盘状硼轮构成。此外，化学键分析表明，从金属原子到硼基序的电荷转移产生了具有双（σ + π）芳香性硼轮的（B）（M）和（B）（M）配合物，以及金属二聚体的单键。最重要的是，计算得到的M-M片段相对于硼盘的旋转势垒以及分子动力学模拟表明，其自旋几乎没有势垒，类似于底板上的磁力搅拌器。
