Morozov Vitaly, Tretyakov Evgeny
International Tomography Center, 3a Institutskaya Str, Novosibirsk, 630090, Russia.
Novosibirsk State University, 2 Pirogova Str, Novosibirsk, 630090, Russia.
J Mol Model. 2019 Feb 9;25(3):58. doi: 10.1007/s00894-019-3944-4.
Fine-tuning of magnetic states via an understanding of spin injection on the edge of graphene nanoribbons should allow for greater flexibility of the design of graphene-based spintronics. On the basis of calculations, we predict that coupling constants of the exchange interaction in the series of nitroxide-functionalized ribbon compounds are antiferromagnetic across the ribbons with values 0.2-0.4 cm and ferromagnetic along the ribbon with absolute values from 0.05 to 0.07 cm. Such interacting nitroxide groups induce spin polarization of the edge states of stable graphene nanoribbons. Graphical abstract Exchange coupling constants inducing spin polarization in graphene nanoribbons functionalized with nitroxides.
通过了解石墨烯纳米带边缘的自旋注入来微调磁态，有望为基于石墨烯的自旋电子学设计提供更大的灵活性。基于计算，我们预测，在一系列氮氧化物功能化的带状化合物中，交换相互作用的耦合常数在纳米带间呈反铁磁性，数值为0.2 - 0.4厘米，而沿纳米带方向呈铁磁性，绝对值为0.05至0.07厘米。这种相互作用的氮氧化物基团会引起稳定的石墨烯纳米带边缘态的自旋极化。图形摘要：氮氧化物功能化的石墨烯纳米带中诱导自旋极化的交换耦合常数。
