Lu Qi Liang, Luo Qi Quan
School of Physics and Material Science, Anhui University, Hefei 230601, China.
Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, Anhui, P. R. China.
ACS Omega. 2020 Dec 18;6(1):912-916. doi: 10.1021/acsomega.0c05542. eCollection 2021 Jan 12.
A global search for the lowest energy structure of Co atom-doped boron clusters (CoB , CoB, and CoB clusters) was conducted. The lowest energy structures of them are remarkably different from those of B and CoB clusters. CoB clusters have a bowl-shaped geometry, where the Co atom is at the bottom of the bowl and is coordinated with eight B atoms. The CoB cluster presents seven- and eight-membered B rings. The CoB cluster can be viewed as a structure that evolves from a Co-doped boron plane. The coordination number of CoB and CoB clusters are 16 and 14, respectively. Several low-lying isomers have quasi-planar structures for the CoB cluster. Some properties including charge transformation and distribution, HOMO-LUMO gaps, molecular orbital distribution, and stability of neutral CoB are discussed. CoB and CoB exhibit magnetism with a net moment of 1.0 and 0.94 μ because of odd number of electrons.
对钴原子掺杂硼团簇（CoBₙ团簇，n = 4、5和6）的最低能量结构进行了全局搜索。它们的最低能量结构与硼团簇和CoB₂团簇的结构显著不同。CoB₈团簇具有碗状几何结构，其中钴原子位于碗底并与八个硼原子配位。CoB₅团簇呈现七元和八元硼环。CoB₆团簇可视为从钴掺杂硼平面演化而来的结构。CoB₅和CoB₆团簇的配位数分别为16和14。对于CoB₄团簇，几个低能异构体具有准平面结构。讨论了中性CoBₙ的一些性质，包括电荷转移和分布、HOMO-LUMO能隙、分子轨道分布以及稳定性。由于电子数为奇数，CoB₅和CoB₆表现出磁性，净磁矩分别为1.0和0.94 μ。
