Escalera-Moreno L, Suaud N, Gaita-Ariño A, Coronado E
UIMM-ICMol, University of Valencia , c/José Beltrán 2, 46980 Paterna, Spain.
LCPQ-IRSAMC, Université de Toulouse , 118 route de Narbonne, 31062 Toulouse, France.
J Phys Chem Lett. 2017 Apr 6;8(7):1695-1700. doi: 10.1021/acs.jpclett.7b00479. Epub 2017 Mar 31.
To design molecular spin qubits and nanomagnets operating at high temperatures, there is an urgent need to understand the relationship between vibrations and spin relaxation processes. Herein we develop a simple first-principles methodology to determine the modulation that vibrations exert on spin energy levels. This methodology is applied to [Cu(mnt)] (mnt = 1,2-dicyanoethylene-1,2-dithiolate), a highly coherent complex. By theoretically identifying the most relevant vibrational modes, we are able to offer general strategies to chemically design more resilient magnetic molecules, where the energy of the spin states is not coupled to vibrations.
为了设计能在高温下工作的分子自旋量子比特和纳米磁体，迫切需要了解振动与自旋弛豫过程之间的关系。在此，我们开发了一种简单的第一性原理方法来确定振动对自旋能级的调制。该方法应用于[Cu(mnt)]（mnt = 1,2 - 二氰基乙烯 - 1,2 - 二硫醇盐），一种高度相干的配合物。通过理论上确定最相关的振动模式，我们能够提供通用策略，以化学方式设计更具弹性的磁性分子，其中自旋态的能量不与振动耦合。
