CuB monolayer: a novel 2D anti-van’t Hoff/Le Bel nanostructure with planar hyper-coordinate boron/copper and superconductivity
CuB monolayer: a novel 2D anti-van’t Hoff/Le Bel nanostructure with planar hyper-coordinate boron/copper and superconductivity
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DOI：
10.20517/jmi.2022.10
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发表时间：
2022
期刊：
影响因子：
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通讯作者：
Kaixiong Tu;Jinxing Gu;Linguo Lu;Shijun Yuan;Long Zhou;Zhongfang Chen
中科院分区：
文献类型：
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作者：
Kaixiong Tu;Jinxing Gu;Linguo Lu;Shijun Yuan;Long Zhou;Zhongfang Chen
为了实现特定的应用，人们总是希望设计具有特殊拓扑性质的新材料。在此，我们以具有平面五配位硼（ppB）独特化学键的D2 h B2 Cu 6 H6分子为构建单元，通过在正交晶格中连接B2 Cu 6亚基构建了无限的CuB单层。化学键分析表明，CuB片层的平面性归因于多中心键和电子给-回给。作为粒子群优化方法确认的全局最小值，CuB单层预计是高度稳定的，如其相当高的内聚能，不存在软声子模式，以及良好的耐高温性所示，因此对于实验实现是高度可行的。值得注意的是，这种CuB单层是金属的，预计是超导的，估计临界温度（Tc）为4.6 K，临界温度可以通过拉伸应变进一步提高（在大气压下为21 K）。
To achieve specific applications, it is always desirable to design new materials with peculiar topological properties. Herein, based on a D2h B2Cu6H6 molecule with the unique chemical bonding of planar pentacoordinate boron (ppB) as a building block, we constructed an infinite CuB monolayer by linking B2Cu6 subunits in an orthorhombic lattice. The planarity of the CuB sheet is attributed to the multicenter bonds and electron donation-back donation, as revealed by chemical bonding analysis. As a global minimum confirmed by the particle swarm optimization method, the CuB monolayer is expected to be highly stable, as indicated by its rather high cohesive energy, absence of soft phonon modes, and good resistance to high temperature, and thus is highly feasible for experimental realization. Remarkably, this CuB monolayer is metallic and predicted to be superconducting with an estimated critical temperature (Tc) of 4.6 K, and the critical temperature could be further enhanced by tensile strains (to 21 K at atmospheric pressure).