Pei Ling, Zhang Li-Juan, Li Da-Zhi
Department of Chemical Engineering and Safety, Binzhou University, Binzhou 256603, Shandong, People's Republic of China.
Phys Chem Chem Phys. 2022 Sep 21;24(36):21794-21799. doi: 10.1039/d2cp02436e.
Exohedral borospherene complexes comprised of 3d transition metal (TM) atoms with borospherene B and benzene (CH) molecules, CHTMB, were systematically studied by using density functional theory (DFT). Results show that in the ground states, the bonding type between TM and B changes from η (TM = Sc-V) to η (TM = Cr-Fe) and then to η (TM = Co, Ni) with the increasing number of d electrons. Except for CHTiB and CHFeB being triplets, all CHTMB clusters have the lowest spin. Namely, the ground spin state with an even number of electrons is a singlet state, and the ground spin state with an odd number of electrons is a doublet state. The investigated CHTMB clusters (TM = Sc-Ni) possess higher stabilities through the ionic-covalent interactions between transition metals, benzene and the B cage.
利用密度泛函理论（DFT）系统地研究了由3d过渡金属（TM）原子与硼球烯B和苯（CH）分子组成的外表面硼球烯配合物CHTMB。结果表明，在基态下，随着d电子数目的增加，TM与B之间的键合类型从η（TM = Sc-V）变为η（TM = Cr-Fe），然后变为η（TM = Co，Ni）。除CHTiB和CHFeB为三重态外，所有CHTMB团簇的自旋最低。即，电子数为偶数的基态自旋态为单重态，电子数为奇数的基态自旋态为二重态。所研究的CHTMB团簇（TM = Sc-Ni）通过过渡金属、苯和B笼之间的离子-共价相互作用具有较高的稳定性。
