论文标题
从头算石墨烯 - 铁（II）邻苯丙氨酸杂交系统作为可扩展分子旋转的理论
Ab initio theory of graphene-iron(II) phthalocyanine hybrid systems as scalable molecular spintronics
论文作者
论文摘要
石墨烯 - 过渡金属邻苯二甲胺（G-MPC）混合系统构成了密集包装的单分子磁铁（SMM）的有前途的平台。在这里，我们选择了铁（II）邻苯丙氨酸（FEPC），并研究了其与使用密度功能理论的原始和有缺陷的石墨烯层相互作用。我们的计算表明，FEPC分子中苯甲环的正确脱氢作用在热力学上是有利的。通常，在石墨烯层上存在锚定位点的存在，即点缺陷，还促进了FEPC的吸附，从而使一个单位面积的SMM高密度。使用组理论，配体场分裂和计算出的PBE0 kohn-sham特征值光谱的组合，我们解决了电子结构，并预测了两者的自旋状态，即孤立的FEPC和G-FEPC混合系统。不管吸附位点和从FEPC的苯甲环中去除的氢原子的数量，SMM的磁矩相对于自由FEPC保持不变。这些结果应介导密集包装的G-MPC系统的成功合成，并可能在设计可扩展的石墨烯 - 用于Spintronics应用的SMMS系统方面开辟新的途径。
Graphene - transition metal phthalocyanine (G-MPc) hybrid systems constitute promising platforms for densely-packed single-molecule magnets (SMMs). Here, we selected iron(II) phthalocyanine (FePc) and investigated its interaction with pristine and defective graphene layers employing density functional theory. Our calculations indicate that thorough proper dehydrogenation of the benzol rings in the FePc molecule its adsorption to graphene is thermodynamically favorable. In general, the presence of anchoring sites on the graphene layer, i.e. point defects, additionally facilitates the adsorption of FePc, allowing one to achieve high density of SMMs per unit area. Using the combination of group theory, ligand field splitting, and the calculated PBE0 Kohn-Sham eigenvalue spectrum, we resolved the electronic structure and predicted the spin states of both, the isolated FePc and G-FePc hybrid systems. Regardless of adsorption site and the number of removed hydrogen atoms from the benzol rings of FePc, the magnetic moment of the SMM remains unchanged with respect to free FePc. These results should mediate a successful synthesis of densely-packed G-MPc systems and may open up new avenue in designing scalable graphene - SMMs systems for spintronics applications.
