Institute of Theoretical Physics and Astrophysics, University of Kiel, D-24098, Kiel, Germany.
S3-Istituto di Nanoscienze-CNR, Via Campi 213/A, I-41125, Modena, Italy.
Sci Rep. 2017 Jun 16;7(1):3647. doi: 10.1038/s41598-017-03920-5.
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.
分子自旋电子学领域利用具有磁矩的有机分子的特性，这些分子可以是自由基形式的固有磁矩，也可以是通过插入过渡金属磁性离子诱导产生的磁矩。为了实现逻辑或存储分子自旋电子学器件，应该将具有稳定不同磁态的分子沉积在基底上，并能够可控地在这些状态之间切换。通过第一性原理计算，我们设计了一种功能分子，该分子在电流注入引起的结构变化下表现出不同的磁态。我们研究了非平面 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)基底上的 ZrPc 和 HfPc，两种不同的结构构象可以稳定存在，分子根据 M 离子的位置（位于酞菁上方还是位于酞菁和基底之间）获得不同的磁态，因此可以作为分子磁性按钮。我们的工作表明，从元素和表面的基本原子性质的知识出发，通过设计具有特定性能的磁性分子开关是一种直观的方法。
