论文标题
通过单分子在AU上的自旋相关电子途径（111）
Spin-related electronic pathway through single molecule on Au(111)
论文作者
论文摘要
有机分子的自旋特性对它们在自旋设备和量子计算中的潜在应用引起了极大的兴趣。 Fe-四苯基卟啉（FETPP）对于金属底物上的稳健磁性特性特别关注。 FETPP是通过表面合成在真空中制备的。分子结构和与自旋相关的转运特性的特征是在0.5 K处进行低温扫描隧道显微镜和光谱。进行密度功能理论计算以了解AU上的分子吸附和自旋分布（111）。 FETPP的分子结构在底物上吸附后会扭曲。在差分电导光谱中的Fe原子和高吡咯群上观察到FETPP的自旋激发。计算出的自旋密度分布表明FETPP的电子自旋主要分布在Fe原子上。原子传递计算表明，当尖端在高吡咯群以上时，通过FE原子介导电子传输到底物。
Spin properties of organic molecules have attracted great interest for their potential applications in spintronic devices and quantum computing. Fe-tetraphenyl porphyrin (FeTPP) is of particular interest for its robust magnetic properties on metallic substrates. FeTPP is prepared in vacuum via on-surface synthesis. Molecular structure and spin-related transport properties are characterized by low-temperature scanning tunneling microscope and spectroscopy at 0.5 K. Density functional theory calculations are performed to understand molecular adsorption and spin distribution on Au(111). The molecular structure of FeTPP is distorted upon adsorption on the substrate. Spin excitations of FeTPP are observed on the Fe atom and high pyrrole groups in differential conductance spectra. The calculated spin density distribution indicates that the electron spin of FeTPP is mainly distributed on the Fe atom. The atomic transmission calculation indicates that electrons transport to substrate is mediated through Fe atom, when the tip is above the high pyrrole group.
