Spin transport properties of a single ferrocene molecule connected between gold electrodes by amine (NH₂), sulfur (S) and titanium (Ti) linkers are investigated using density functional theory through a non-equilibrium Green’s function approach. The results clearly reveal that the anchoring groups can significantly modify the spin-dependent properties due to shift of the frontier orbitals. This will give rise to some interesting phenomena including robust spin-filtering effect and obvious negative differential resistance behavior. Importantly, the linkers dramatically influence the bias region of spin-filtering diagram. The numerical results suggest that such single molecular junctions would be efficiently implemented for developing spintronic devices.

利用密度泛函理论通过非平衡格林函数方法研究了通过胺（NH ₂），硫（S）和钛（Ti）接头连接在金电极之间的单个二茂铁分子的自旋输运性质。结果清楚地表明，由于边界轨道的移动，锚定基团可以显着改变自旋依赖性。这将引起一些有趣的现象，包括强大的自旋滤波效果和明显的负微分电阻行为。重要的是，接头极大地影响了自旋滤波图的偏置区域。数值结果表明，这种单分子结将有效地用于开发自旋电子器件。