Shen Xin, Yi Zelong, Shen Ziyong, Zhao Xingyu, Wu Jinlei, Hou Shimin, Sanvito Stefano
Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, People's Republic of China.
Nanotechnology. 2009 Sep 23;20(38):385401. doi: 10.1088/0957-4484/20/38/385401. Epub 2009 Aug 28.
We present a theoretical study of spin transport in a series of organometallic iron-cyclopentadienyl, Fe(n)Cp(n+1), multidecker clusters sandwiched between either gold or platinum electrodes. Ab initio modeling is performed by combining the non-equilibrium Green's function formalism with spin density functional theory. Due to the intrinsic bonding nature, the low-bias conductance of the Fe(n)Cp(n+1) clusters contacted to gold electrodes is relatively small even for strong cluster-electrode coupling. However, a nearly 100% spin polarization of the transmitted electrons can be achieved for the Fe(n)Cp(n+1) (n>2) clusters. In contrast, the Fe(n)Cp(n+1) (n>2) clusters attached to platinum electrodes through Pt adatoms not only can act as nearly perfect spin filters but also show a much larger transmission around the Fermi level, demonstrating their promising applications in future molecular spintronics.
我们对一系列夹在金或铂电极之间的有机金属铁 - 环戊二烯基（Fe(n)Cp(n + 1)）多层簇中的自旋输运进行了理论研究。通过将非平衡格林函数形式与自旋密度泛函理论相结合来进行从头算建模。由于其内在的键合性质，即使对于强的簇 - 电极耦合，与金电极接触的Fe(n)Cp(n + 1)簇的低偏置电导也相对较小。然而，对于Fe(n)Cp(n + 1)（n>2）簇，可以实现传输电子近100%的自旋极化。相比之下，通过铂原子附着在铂电极上的Fe(n)Cp(n + 1)（n>2）簇不仅可以作为近乎完美的自旋过滤器，而且在费米能级附近显示出大得多的传输，证明了它们在未来分子自旋电子学中的应用前景。
