论文标题
量化表面上单个分子的细微结构与几何形状之间的相互作用
Quantifying the interplay between fine structure and geometry of an individual molecule on a surface
论文作者
论文摘要
量身定制材料合成的途径始于单个分子的构象性质和动力学的精确表征。基于电子旋转的扫描隧穿显微镜可以通过前所未有的分辨率解决分子结构。在这里，我们确定了单个TIH分子的精细结构和几何形状，并利用了新开发的MK ESR-STM在矢量磁场和从头算方法中的组合。我们证明了旋转双重基态的G量不寻常的大型各向异性，这是由于分子基态的非平凡轨道角动量引起的。我们量化了最终的细胞结构，阻碍旋转模式和轨道激发之间的关系。我们的模型系统提供了确定单个分子的结构和动力学的新途径。
The pathway toward the tailored synthesis of materials starts with precise characterization of the conformational properties and dynamics of individual molecules. Electron spin resonance based scanning tunneling microscopy can potentially address molecular structure with unprecedented resolution. Here, we determine the fine structure and geometry of an individual TiH molecule, utilizing a combination of a newly developed mK ESR-STM in a vector magnetic field and ab initio approaches. We demonstrate a strikingly large anisotropy of the g-tensor unusual for a spin doublet ground state, resulting from a non-trivial orbital angular momentum stemming from the molecular ground state. We quantify the relationship between the resultant fine structure, hindered rotational modes, and orbital excitations. Our model system provides new avenues to determine the structure and dynamics of individual molecules.
