The field of molecular spintronics exploits the properties of organic molecules possessing a magnetic moment, either native in the form of radicals or induced by the insertion of transition metal magnetic ions. To realize logic or storage molecular spin-tronics devices, molecules with stable different magnetic states should be deposited on a substrate, and switching between the states controllably achieved. By means of a first-principles calculations, we have devised a functional molecule exhibiting different magnetic states upon structural changes induced by current injection. We investigate the prototypical case of non-planar M-Phthalocyanine (MPc), where M is a transition-metal ion belonging to the 4d and 5d series. We find that for ZrPc and HfPc deposited on a graphene decorated Ni(111) substrate, two different structural conformations could be stabilized, for which the molecules attain different magnetic states depending on the position of the M ion - whether above the Pc or between the Pc and the substrate -, acting therefore as molecular magnetic button. Our work indicates an intuitive way to engineer a magnetic molecular switch with tailored properties, starting from the knowledge of the basic atomic properties of elements and surfaces.

译文

:分子自旋电子学领域利用具有磁矩的有机分子的性质,该分子既可以自由基的形式天然存在,也可以通过过渡金属磁性离子的插入而诱发。为了实现逻辑或存储分子自旋电子器件,应将具有稳定的不同磁态的分子沉积在基板上,并在状态之间进行可控地切换。通过第一性原理计算,我们设计了一种功能分子,该功能分子在电流注入引起的结构变化时表现出不同的磁态。我们调查了非平面M-酞菁(MPc)的典型情况,其中M是属于4d和5d系列的过渡金属离子。我们发现,对于沉积在石墨烯修饰的Ni(111)衬底上的ZrPc和HfPc,可以稳定两种不同的结构构象,根据M离子的位置-分子在Pc之上还是在Pc之间,分子获得不同的磁态。 PC和基板-因此充当分子磁性按钮。我们的工作表明,从对元素和表面的基本原子特性的了解开始,设计具有定制特性的磁性分子开关的直观方法。

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