Hao Aiqin, Xue Haibo, Jia Jianfeng
Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, the School of Chemical and Material Science, Shanxi Normal University, Linfen, 041004, China.
Analytical Instrumentation Center, Shanxi Normal University, Linfen, China.
J Mol Model. 2019 Jan 6;25(1):27. doi: 10.1007/s00894-018-3906-2.
The geometries, stabilities, and magnetic properties of CoB (n = 1-10) clusters were systematically investigated by performing spin-polarized density functional theory calculations. We found that doping B clusters with Co significantly changed their structures. CoB and CoB had planar and quasi-planar structures, while CoB and CoB had bipyramidal structures. CoB had a tubular structure. In analyses of the dissociation energies and the second-order differences in total energy of the clusters, CoB and CoB were identified as magic-number (i.e., unusually stable) clusters. All of the CoB clusters had nonzero spin magnetic moments except for CoB. Among the CoB clusters, CoB and CoB had the largest spin magnetic moments (3 μB). The 3d orbital of Co was the main contributor to the spin magnetic moments of the CoB clusters. The two Co atoms exhibited ferromagnetic alignment in all of the CoB clusters except for CoB. Graphical abstract The magic-number cluster CoB has bipyramidal structure and the CoB has tubular structure.
通过进行自旋极化密度泛函理论计算，系统地研究了CoB（n = 1 - 10）团簇的几何结构、稳定性和磁性。我们发现，用Co掺杂B团簇会显著改变其结构。CoB和CoB具有平面和准平面结构，而CoB和CoB具有双锥结构。CoB具有管状结构。在对团簇的解离能和总能的二阶差分分析中，CoB和CoB被确定为幻数（即异常稳定）团簇。除CoB外，所有CoB团簇都具有非零的自旋磁矩。在CoB团簇中，CoB和CoB具有最大的自旋磁矩（3 μB）。Co的3d轨道是CoB团簇自旋磁矩的主要贡献者。除CoB外，在所有CoB团簇中两个Co原子都表现出铁磁排列。图形摘要 幻数团簇CoB具有双锥结构，CoB具有管状结构。
