Department of Electronics, Key Laboratory for the Physics and Chemistry of Nanodevices, Peking University, Beijing 100871, China.
J Chem Phys. 2010 Feb 7;132(5):054703. doi: 10.1063/1.3302258.
We present a theoretical study of the spin transport through a manganese phthalocyanine (MnPc) molecule sandwiched between two semi-infinite armchair single-walled carbon nanotube (SWCNT) electrodes. Ab initio modeling is performed by combing the nonequilibrium Green's function formalism with spin density functional theory. Our calculations show that MnPc not only can act as a nearly perfect spin filter, but also has a large transmission around the Fermi level, which is dominated by the highest occupied molecule orbital (HOMO). The HOMO of MnPc is found to be a singly filled doubly degenerate molecular orbital, where the electrodes' Fermi level can easily pin. The spin filter effect of MnPc is very robust regardless of whether the open ends of the SWCNT electrodes are terminated by hydrogen, fluorine, or carbon dimers, demonstrating its promising applications in future molecular spintronics.
我们提出了一个理论研究，研究了通过夹在两个半无限扶手椅单壁碳纳米管（SWCNT）电极之间的锰酞菁（MnPc）分子的自旋输运。通过将非平衡格林函数形式与自旋密度泛函理论相结合，进行了从头算建模。我们的计算表明，MnPc 不仅可以作为一个近乎完美的自旋滤波器，而且在费米能级附近也有很大的传输，这主要由最高占据分子轨道（HOMO）决定。发现 MnPc 的 HOMO 是一个单占据的双重简并分子轨道，其中电极的费米能级可以很容易地固定。无论 SWCNT 电极的开口端是否由氢、氟或碳二聚体终止，MnPc 的自旋滤波器效应都非常稳健，这表明它在未来的分子自旋电子学中有很大的应用前景。
