论文标题
二维NBSE $ _2 $上的COPC分子的多个磁状态
Multiple magnetic states of CoPc molecule on a two-dimensional layer of NbSe$_2$
论文作者
论文摘要
分子自旋曲线铰接对分子的电子和磁性的详细理解与各种材料相连。在这里，我们通过Ab-Initio模拟证明了典型的二苯甲酸（COPC）分子可以出人意料地发展出一旦沉积在二维2H-NBSE $ _2 $层上的多旋转状态。基于密度功能理论（DFT）的常规计算显示，一旦将相关性与DFT+$ u $方法纳入了相关性，它们的存在低，常规和高旋转状态，将其降低到常规和高旋转状态。根据$ u $，基态是低自旋或高自旋状态，其能量差异受基板顶部的分子方向影响。我们的结果与最近的扫描探针测量值进行了比较，并激发了关于COPC分子揭示的丰富多磁性行为的进一步理论和实验研究。
Molecular spintronics hinges on the detailed understanding of electronic and magnetic properties of molecules interfaced with various materials. Here we demonstrate with ab-initio simulations that the prototypical Co-phthalocyanine (CoPc) molecule can surprisingly develop multi-spin states once deposited on the two-dimensional 2H-NbSe$_2$ layer. Conventional calculations based on density functional theory (DFT) show the existence of low, regular and high spin states, which reduce to regular and high spins states once correlations are incorporated with a DFT+$U$ approach. Depending on $U$, the ground state is either the low spin or high spin state with energy differences affected by the molecular orientation on top of the substrate. Our results are compared to recent scanning probe measurements and motivate further theoretical and experimental studies on the unveiled rich multi-magnetic behavior of CoPc molecule.
