Ji Jie, Guo Tianxia, Qian Liyan, Xu Xiaokang, Yang Huanning, Xie Yue, He Maoshuai, Yao Xiaojing, Zhang Xiuyun, Liu Yongjun
College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China.
College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266042, China.
Nanomaterials (Basel). 2022 Aug 12;12(16):2770. doi: 10.3390/nano12162770.
The geometrical structure, electronic and magnetic properties of B-endoped C (B@C) ligand sandwich clusters, TM&(B@C) (TM = V, Cr), and their one-dimensional (1D) infinite molecular wires, [TM&(B@C)], have been systematically studied using first-principles calculations. The calculations showed that the TM atoms can bond strongly to the pentagonal (η-coordinated) or hexagonal rings (η-coordinated) of the endoped C ligands, with binding energies ranging from 1.90 to 3.81 eV. Compared to the configurations with contrast-bonding characters, the η- and η-coordinated bonding is energetically more favorable for V-(B@C) and Cr-(B@C) complexes, respectively. Interestingly, 1D infinite molecular wire [V&(B@C)-η] is an antiferromagnetic half-metal, and 1D [Cr&(B@C)-η] molecular wire is a ferromagnetic metal. The tunable electronic and magnetic properties of 1D [TM&(B@C)] SMWs are found under compressive and tensile stains. These findings provide additional possibilities for the application of C-based sandwich compounds in electronic and spintronic devices.
采用第一性原理计算方法，系统研究了硼掺杂碳（B@C）配体夹心簇合物TM&(B@C)（TM = V、Cr）及其一维（1D）无限分子线[TM&(B@C)]的几何结构、电子和磁性性质。计算结果表明，TM原子能够与掺杂碳配体的五角形（η配位）或六角形环（η配位）形成强键，结合能在1.90至3.81 eV之间。与具有对比键合特征的构型相比，η配位和η配位键合分别对V-(B@C)和Cr-(B@C)配合物在能量上更有利。有趣的是，一维无限分子线[V&(B@C)-η]是反铁磁半金属，一维[Cr&(B@C)-η]分子线是铁磁金属。在压缩和拉伸应变下，发现了一维[TM&(B@C)]单分子磁体的可调电子和磁性性质。这些发现为基于碳的夹心化合物在电子和自旋电子器件中的应用提供了更多可能性。
